material
Th3Ge2
ID:
mp-314
DOI:
10.17188/1205627
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-0.697 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. |
Density10.50 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 331.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 199.2 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 140.8 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 199.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 265.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 232.3 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 232.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 289.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 132.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 257.1 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 289.4 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 234.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 265.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 166.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 234.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 289.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 232.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 321.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 298.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.3 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 232.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 328.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 298.7 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 140.8 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 328.6 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 257.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.2 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 298.7 |
| Te2W (mp-22693) | <0 1 1> | <1 1 1> | 238.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 331.9 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 289.4 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 140.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 99.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 192.9 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 166.0 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 328.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 328.6 |
| GaSe (mp-1943) | <0 0 1> | <1 1 0> | 328.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Th3Ga2 (mp-30670) | 0.1016 | 0.025 | 2 |
| Be2Nb3 (mp-11272) | 0.1896 | 0.000 | 2 |
| Hf3Si2 (mp-2105) | 0.1425 | 0.000 | 2 |
| Th3Al2 (mp-2378) | 0.1047 | 0.049 | 2 |
| Zr3Ga2 (mp-30684) | 0.1165 | 0.000 | 2 |
| Nd2MgNi2 (mp-5925) | 0.1130 | 0.000 | 3 |
| Nd2CdNi2 (mp-11991) | 0.1334 | 0.000 | 3 |
| Yb2InCu2 (mp-21500) | 0.0736 | 0.014 | 3 |
| Pr2MgNi2 (mp-2926) | 0.1311 | 0.000 | 3 |
| Pr2CdNi2 (mp-11990) | 0.1345 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Th |
Final Energy/Atom-6.9930 eV |
Corrected Energy-69.9302 eV
-69.9302 eV = -69.9302 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 638034
- 638039
- 44503
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)