material
ThH2
ID:
mp-24291
DOI:
10.17188/1200017
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-0.579 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 342.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 282.2 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 256.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.5 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 282.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 114.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 201.6 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 256.6 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 259.9 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 161.3 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 285.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 213.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 114.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 147.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 155.9 |
| Te2W (mp-22693) | <0 1 0> | <1 1 1> | 263.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 282.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 100.8 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.8 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 221.8 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 129.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 121.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 80.6 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 233.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 181.4 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.6 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 199.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.5 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 282.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 233.9 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 181.4 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 263.1 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 342.7 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 181.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 82.0 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 80.6 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 78.0 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 207.9 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 233.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points56 |
U Values-- |
PseudopotentialsVASP PAW: H Th |
Final Energy/Atom-5.2090 eV |
Corrected Energy-15.6269 eV
-15.6269 eV = -15.6269 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56178
- 654527
- 180580
- 24623
Submitted by
User remarks:
- origin unknown
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)