Final Magnetic Moment21.682 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-1.872 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. |
Density9.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.003 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 199.9 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 281.8 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 281.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 198.7 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 246.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 278.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 279.9 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 281.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 357.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 116.7 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 317.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 317.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 198.7 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 317.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 246.8 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 119.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.6 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 317.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 158.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 359.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 281.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 219.6 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 281.8 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 281.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 281.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.7 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 158.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.7 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 119.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 198.7 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 158.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 225.5 |
| Ag (mp-124) | <1 0 0> | <0 1 1> | 225.5 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 219.6 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 198.7 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 278.1 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 225.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 278.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.7 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 246.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 317.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 357.6 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 359.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 198.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 359.8 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Gd2S3 (mp-608146) | 0.2271 | 0.000 | 2 |
| Sc3P2 (mp-21182) | 0.2288 | 0.024 | 2 |
| U2Se3 (mp-600216) | 0.0988 | 0.000 | 2 |
| Np2S3 (mp-504783) | 0.1273 | 0.000 | 2 |
| Th2S3 (mp-20163) | 0.1740 | 0.000 | 2 |
| Hf2N2O (mp-755911) | 0.3183 | 0.108 | 3 |
| Ca2SnS4 (mp-866474) | 0.6698 | 0.039 | 3 |
| Hf5CoAs3 (mp-505333) | 0.6951 | 0.000 | 3 |
| Zr2N2O (mp-755576) | 0.3307 | 0.088 | 3 |
| Zr2N2O (mp-756054) | 0.4246 | 0.112 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: S U |
Final Energy/Atom-8.4680 eV |
Corrected Energy-177.3207 eV
-177.3207 eV = -169.3592 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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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)