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Comparison of computational and experimental inorganic crystal structures
- Source :
- Journal of Solid State Chemistry. 290:121557
- Publication Year :
- 2020
- Publisher :
- Elsevier BV, 2020.
-
Abstract
- The chemical and physical properties of inorganic compounds predicted from density functional theory (DFT) calculations depend on their crystal structures, with the underlying assumption being made that the computed lattice parameters are accurate. This assumption is evaluated by comparing the lattice parameters computed in the Materials Project using PBE-GGA with the experimental values reported for 10,033 compounds in Pearson's Crystal Data. On average, the computed lattice parameters are overestimated relative to the experimental parameters by 1–2% for the cell lengths and 4% for the cell volumes. The discrepancy can largely be traced to the neglect of corrections due to London dispersion forces in many DFT calculations, and is especially severe for layered crystal structures in trigonal systems. Within the experimental crystal data alone, the uncertainty in unit cell volumes for multiple entries of the same compound can range between 0.1 and 1%, which is at least an order of magnitude greater than the stated uncertainties for individual entries. The stability of 36,857 compounds computed in the Materials Project was also assessed by comparing to experimental structures reported in Pearson's Crystal Data. This analysis suggests that predicted compounds having a formation energy of > 200 meV atom-1 above the convex Hull should not necessarily be ruled out as synthetically inaccessible.
- Subjects :
- Convex hull
Materials science
Thermodynamics
02 engineering and technology
Crystal structure
Trigonal crystal system
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
London dispersion force
0104 chemical sciences
Electronic, Optical and Magnetic Materials
Inorganic Chemistry
Crystal data
Lattice (order)
Materials Chemistry
Ceramics and Composites
Density functional theory
Physical and Theoretical Chemistry
0210 nano-technology
Order of magnitude
Subjects
Details
- ISSN :
- 00224596
- Volume :
- 290
- Database :
- OpenAIRE
- Journal :
- Journal of Solid State Chemistry
- Accession number :
- edsair.doi...........558ea28069ee40872653d0aba49e3bcb