material
ThBr4
ID:
mp-23160
DOI:
10.17188/1199281
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.742 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThBr4 |
Band Gap2.926 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.5 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 210.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.5 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 223.6 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 298.1 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 105.4 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 298.1 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 220.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 298.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 210.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 298.1 |
| Mg (mp-153) | <1 0 0> | <1 1 1> | 133.3 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 149.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 223.6 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 81.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 223.6 |
| PbSe (mp-2201) | <1 1 0> | <1 0 1> | 110.5 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 81.5 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 298.1 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.1 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 244.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.0 |
| Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 220.9 |
| Au (mp-81) | <1 0 0> | <1 1 0> | 105.4 |
| Au (mp-81) | <1 1 0> | <1 0 1> | 220.9 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 298.1 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 223.6 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 220.9 |
| C (mp-48) | <1 1 1> | <1 0 0> | 298.1 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 163.0 |
| NaCl (mp-22862) | <1 1 1> | <1 0 0> | 223.6 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 149.1 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 149.1 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 163.0 |
| SiC (mp-8062) | <1 1 0> | <1 0 1> | 110.5 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 210.8 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.0 |
| CdSe (mp-2691) | <1 1 0> | <1 0 1> | 110.5 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 223.6 |
| C (mp-48) | <1 0 0> | <1 1 0> | 210.8 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 223.6 |
| ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 223.6 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 244.6 |
| ZnO (mp-2133) | <1 0 1> | <1 0 0> | 298.1 |
| Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 105.4 |
| GaSb (mp-1156) | <1 1 0> | <1 0 1> | 110.5 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ThCl4 (mp-23215) | 0.1355 | 0.008 | 2 |
| UCl4 (mp-23235) | 0.1638 | 0.000 | 2 |
| PaCl4 (mp-27291) | 0.0686 | 0.000 | 2 |
| PaBr4 (mp-27474) | 0.1188 | 0.000 | 2 |
| NpCl4 (mp-23161) | 0.2150 | 0.000 | 2 |
| CsNd5Se8 (mp-38442) | 0.6051 | 0.032 | 3 |
| LaSmI4 (mp-570477) | 0.6290 | 0.110 | 3 |
| LaNdI4 (mp-569670) | 0.6237 | 0.116 | 3 |
| BaLaI4 (mp-30111) | 0.6368 | 0.000 | 3 |
| BaCeI4 (mp-569380) | 0.6299 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Br Th |
Final Energy/Atom-4.5275 eV |
Corrected Energy-45.2752 eV
-45.2752 eV = -45.2752 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 9312
- 32601
- 26674
- 72424
- 72425
Submitted by
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)