# Tag Info

### 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 ...
• 7,788

### 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 ...
• 19k
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 ...
• 8,402

### 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 ...
• 1,648

### 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 ...
• 783

### 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.
• 2,024

### 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 ...
• 28.8k

### 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 ...
• 1,952

### 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 ...
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 ...
• 10.1k

### 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 ...
• 161

### 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 ...
• 19k
Accepted

### 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 ...
• 930

### 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 ...
• 1,134

### 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 ...
• 1,421
Accepted

### 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 ...
• 2,212

### 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)...
• 28.8k
Accepted

### 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 ...
• 2,891
Accepted

### 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{...
• 14.2k