material
TiAsRh
ID:
mp-961718
DOI:
10.17188/1313444
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.437 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.446 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. |
Density7.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiAsRh |
Band Gap0.000 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 1 0> | 251.3 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 251.3 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 301.5 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 201.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 177.7 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 284.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 319.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 213.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 319.8 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 284.3 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 251.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 319.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 307.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 284.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 319.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 284.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 201.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 246.2 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 61.6 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 177.7 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 307.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 284.3 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 301.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 307.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.7 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.7 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 177.7 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 35.5 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 50.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 355.4 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 319.8 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 248.8 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.6 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 246.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.6 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 142.1 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 201.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 301.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 307.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 213.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 184.7 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 177.7 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.7 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 284.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BiO2 (mp-32548) | 0.0001 | 0.101 | 2 |
| CeH2 (mp-505569) | 0.0001 | 0.000 | 2 |
| BaCl2 (mp-568662) | 0.0001 | 0.000 | 2 |
| EuF2 (mp-504731) | 0.0001 | 0.000 | 2 |
| HfO2 (mp-550893) | 0.0001 | 0.089 | 2 |
| LaNiSb (mp-961707) | 0.0000 | 0.614 | 3 |
| LaInW (mp-631430) | 0.0000 | 1.204 | 3 |
| CaHfZn (mp-631515) | 0.0000 | 1.104 | 3 |
| ScGeAu (mp-961697) | 0.0000 | 0.030 | 3 |
| PPbW (mp-631533) | 0.0000 | 2.143 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points260 |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv As Rh_pv |
Final Energy/Atom-7.0720 eV |
Corrected Energy-21.2161 eV
-21.2161 eV = -21.2161 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- half-heuslers
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)