38 votes

Is there a database where we can find previously determined geometries of materials?

I agree with the other answer but there are many other resources: Open Crystallographic Database which includes a large set of experimental crystal structures. There's a related Theoretical ...
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38 votes

Is there a database where we can find previously determined geometries of materials?

There is the Materials Project: https://materialsproject.org/ From the site: Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides ...
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28 votes
Accepted

Is there a database where we can find previously determined geometries of materials?

2DMatPedia An open computational database of two-dimensional materials. A large dataset of 2D materials, with more than 6,000 monolayer structures, obtained from both top-down and bottom-up ...
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  • 8,402
26 votes

Is there a database where we can find previously determined geometries of materials?

Depending on what kind of materials looking for the following crystallographic databases can be relevant, too (unfortunately, for a cost): Inorganic Crystal Structure Database (ICSD) by Karlsruhe ...
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  • 1,648
24 votes

Is there a database where we can find previously determined geometries of materials?

In addition to above recommendations, I also use American Mineralogist Crystal Structure Database. http://rruff.geo.arizona.edu/AMS/amcsd.php The good thing about this place is that you can check ...
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  • 783
16 votes

Is there a database where we can find previously determined geometries of materials?

Awesome Materials Informatics The community-edited awesome materials informatics list has a section on "machine-readable datasets", many of which contain atomic structures of materials.
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14 votes

Theoretical paper was rejected by the editor due to no experimental data: Is this common?

This all depends very much on the journal. It is not necessarily something that should make you "feel injured", since there's many journals that allow for the publication of theoretical ...
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11 votes

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

If you are looking for theoretical prediction of candidate perovskite solar cell materials; I have come across several papers that couple high-throughput density functional theory calculations along ...
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8 votes

Is there a database where we can find previously determined geometries of materials?

As an additional comment, the OPTIMADE consortium is developing a standard REST API to query many different databases with the same API. Version 1.0 of the specs is out (on GitHub, and a version with ...
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7 votes
Accepted

What phosphorescence material emits light for a 1 hour period?

Strontium aluminate can be doped with europium to give a material with properties like you are expecting. This can be optimized to give maximum fluorescent yield as well, but keep in mind this will ...
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6 votes

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

To add to the previous answer: the new lead-free halide double perovskite $\ce{Cs_2InAgCl_6}$ was discovered by first-principles and then synthesized: G. Volonakis et al. $\ce{Cs_2InAgCl_6}$: A New ...
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  • 161
6 votes

What are the databases of semiconductor properties?

Ioffe: New Semiconductor Materials. Biology systems. Characteristics and Properties From the site: This section is intended to systematize parameters of semiconductor compounds and heterostructures ...
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6 votes
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If a molecule's theoretical formation energy is positive, can it still be synthesized?

The theoretical formation energy is a little ambiguous here, depending on the way you calculate it. Is it a 0 K calculation (for example using DFT)? or have you already accounted for the entropic ...
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5 votes

What are properties of interest for energy storage materials?

I have personally worked on many of these projects, and I consider the following paper as the most simplistic benchmark (as well as the Holy Grail) to better understand the properties of interest that ...
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  • 1,134
5 votes

What are properties of interest for energy storage materials?

Properties that seem experimentally relevant and computationally accessible would include, naïvely: Density of States at the Fermi level, relation with conductivity Density of States above and below ...
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4 votes
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Absolute Valence and Conductance Band Position

Absolute energy values (or more specifically, the Kohn-Sham eigenvalues) that you obtain from KS-DFT calculations are meaningless. You are right in that one could do a vacuum calculation in DFT and ...
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  • 2,212
4 votes

How to calculate the volumetric energy density of a molecule?

The values that you quoted for the densities in the liquid and solid phases, were most likely obtained from experiments, in the following very simple way: (1) take exactly 1 liter of the substance (2)...
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4 votes
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Order of diffraction pattern confusion in XRD experiment

In Bragg's law, $n\lambda=2d\sin(\theta)$. Here, $n$ is the order of the reflection, and corresponds to the path length difference between X-rays diffracted from two different layers of atoms, in ...
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  • 2,891
3 votes
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Is it possible to experimentally verify this collision rate formula?

If I'm interpreting your last equation correctly, this is more or less true by definition. My interpretation of the equation (rearranging and subbing in variables): $$\frac{A_\text{CM}}{\Delta x_\text{...
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2 votes

Can electron-phonon coupling be extracted from the dielectric function?

Your equation for the effective Coulomb interaction is given as Eq. 7.203 this PDF of Mahan's "Many-Particle Physics" book, but he also writes the same quantity in terms of the screened (&...
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