36

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 Crystallographic Open Database For zeolites, there's the IZA Database For MOFs, there's the CoRE MOF database Aflow also has a good repository NOMAD has a variety of ...


35

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 open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. From ...


25

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 discovery procedures 2D structures and layered materials Results from screening all known 3D crystal structures finding those that can be computationally exfoliated ...


23

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 University: https://icsd.products.fiz-karlsruhe.de/ ICSD by FIZ/NIST: https://icsd.nist.gov/ Cambridge Crystal Data Centre (CCDC): https://www.ccdc.cam.ac.uk/


22

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 the publications related to a specific geometry. I usually use AMCSD and Materialsproject.


13

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 calculations that are completely devoid of experimental support. This specific wording that the editor used: "The paper is better suited for a broad-topic ...


13

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.


10

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 with machine learning for new material prediction. I haven't seen any solar cell compound discovery theoretical work that eventually validated their predictions ...


7

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 likely shift the wavelength. The material must heat and cool in this process since absorption of light will not be 100% efficient and neither will the loss of ...


6

Ioffe: New Semiconductor Materials. Biology systems. Characteristics and Properties From the site: This section is intended to systematize parameters of semiconductor compounds and heterostructures based on them. Such a WWW-archive has a number of advantages: in particular, it enables physicists, both theoreticians and experimentalists, to rapidly retrieve ...


5

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 Lead-Free Halide Double Perovskite with Direct Band Gap, J. Phys. Chem. Lett. 8, 772 (2017) https://pubs.acs.org/doi/10.1021/acs.jpclett.6b02682 I'm sure there ...


5

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 DOI for 1.0 on Zenodo). Many of the DBs mentioned earlier are now working to expose their data via OPTIMADE. Beside performing the queries with any browser or ...


4

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 terms of the number of wavelengths. So if the path lengths differ by exactly one wavelength, it is a first order reflection. By convention, we treat all reflections ...


4

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 align the band-structure with respect to vacuum. The electronic band-gap that you obtain however, is still underestimated, as you mentioned (in KS-DFT). If your ...


2

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) measure it's mass in grams (3) the density in units of g/L is simply the result of the measurement in step (2) (4) divide the result in step (3) by 1000 to ...


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