Final Magnetic Moment4.026 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-0.178 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density10.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3Ge + UGe3 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 199.7 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 166.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 149.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 133.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 266.2 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 259.1 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 259.1 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 133.1 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 238.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 199.7 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 259.0 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 249.6 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 232.9 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 166.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 250.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 133.1 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 247.2 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 149.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 282.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 312.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 166.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 178.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 66.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 282.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 216.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 133.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 323.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 232.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 62.6 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 116.5 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 297.7 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 266.2 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 116.5 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 88.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 312.9 |
| InAs (mp-20305) | <1 1 1> | <1 0 1> | 259.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 259.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 133.1 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 64.8 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 16.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.3 |
| Te2W (mp-22693) | <1 0 0> | <0 1 1> | 194.3 |
| Te2W (mp-22693) | <1 0 1> | <0 1 1> | 194.3 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.8 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.8 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 238.1 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 266.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 249.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 266.2 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 259.1 |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ThSn2 (mp-30872) | 0.3302 | 0.000 | 2 |
| YbSb2 (mp-7138) | 0.2622 | 0.000 | 2 |
| LuGe2 (mp-973906) | 0.3557 | 0.000 | 2 |
| YSn2 (mp-13010) | 0.3813 | 0.000 | 2 |
| ScGe2 (mp-10212) | 0.3578 | 0.000 | 2 |
| Fe(BMo)2 (mp-20278) | 0.6628 | 0.951 | 3 |
| Np2InRh2 (mp-647240) | 0.6645 | 0.308 | 3 |
| TmSnGe (mp-1025129) | 0.4215 | 0.000 | 3 |
| ScCoSi (mp-1024998) | 0.5287 | 0.674 | 3 |
| Hf2CuGe4 (mp-17801) | 0.7028 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points64 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d U |
Final Energy/Atom-7.0250 eV |
Corrected Energy-42.1499 eV
-42.1499 eV = -42.1499 eV (uncorrected energy)
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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)