Final Magnetic Moment0.401 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-0.150 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. |
Density8.07 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 MauguinImma [74] |
Hall-I 2b 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> | <1 1 1> | 200.3 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 198.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 60.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 120.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 99.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 180.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 66.3 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 176.6 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 220.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 267.0 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 331.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 231.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 262.8 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 198.8 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 150.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 220.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 289.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 265.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 66.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 116.8 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 231.9 |
| InAs (mp-20305) | <1 1 1> | <0 1 0> | 66.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 180.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 321.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 300.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 220.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 180.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 220.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.8 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 265.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 198.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 198.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 233.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 180.1 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 262.8 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 300.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 231.9 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 198.8 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 200.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 321.2 |
| YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 240.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 250.3 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 231.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 265.0 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 292.0 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 265.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 309.1 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.6 |
| Ag (mp-124) | <1 0 0> | <0 1 1> | 353.3 |
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 |
|---|---|---|---|
| SrAu2 (mp-434) | 0.1588 | 0.000 | 2 |
| LuZn2 (mp-1024948) | 0.2074 | 0.000 | 2 |
| ErZn2 (mp-1025096) | 0.2110 | 0.000 | 2 |
| CeZn2 (mp-1385) | 0.2158 | 0.000 | 2 |
| TmZn2 (mp-569406) | 0.2120 | 0.000 | 2 |
| UGePt (mp-22065) | 0.4250 | 0.000 | 3 |
| LuNiGe (mp-19922) | 0.4306 | 0.000 | 3 |
| TmNiGe (mp-21157) | 0.4150 | 0.000 | 3 |
| TbNiGe (mp-21424) | 0.4428 | 0.000 | 3 |
| HoNiGe (mp-542171) | 0.3377 | 0.000 | 3 |
| Mn (mp-35) | 0.7280 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points84 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ce |
Final Energy/Atom-4.8627 eV |
Corrected Energy-29.1761 eV
-29.1761 eV = -29.1761 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)