Final Magnetic Moment24.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.823 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.001 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 MauguinPmcn [62] |
Hall-P 2n 2a |
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) | <1 0 0> | <0 1 1> | 207.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 238.7 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 143.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 334.2 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.5 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 238.7 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 143.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 238.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 191.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 334.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.5 |
| KCl (mp-23193) | <1 0 0> | <0 1 1> | 207.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 238.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 334.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 334.2 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 334.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.0 |
| Te2W (mp-22693) | <1 0 1> | <0 1 1> | 103.9 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 238.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.7 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.5 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.2 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 334.2 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 148.4 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 106.0 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 334.2 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 276.7 |
| GaSe (mp-1943) | <1 0 0> | <0 1 0> | 276.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 238.7 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 276.7 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 286.5 |
| Te2W (mp-22693) | <1 1 0> | <1 0 1> | 116.3 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.0 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 184.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 334.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 143.2 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 276.7 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 276.7 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 191.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 334.2 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 334.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 276.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 103.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 47.7 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CaV2P2O9 (mvc-13220) | 0.1594 | 0.000 | 4 |
| CaTi2P2O9 (mvc-9709) | 0.1889 | 0.069 | 4 |
| CaFe2P2O9 (mvc-10096) | 0.1499 | 0.000 | 4 |
| CaNi2P2O9 (mvc-8428) | 0.1891 | 0.074 | 4 |
| CaV2P2O9 (mp-25793) | 0.1767 | 0.000 | 4 |
| Mn4P4O13 (mp-697863) | 0.5149 | 0.039 | 3 |
| Al2SiO5 (mp-4934) | 0.5690 | 0.007 | 3 |
| Mn2PO5 (mp-770538) | 0.4808 | 0.005 | 3 |
| LiCr2O5 (mp-770687) | 0.5850 | 0.096 | 3 |
| LiFe2F5 (mp-776933) | 0.5512 | 0.067 | 3 |
| CaTiNiP2O9 (mvc-8257) | 0.2739 | 0.000 | 5 |
| CaFeNiP2O9 (mvc-8266) | 0.2534 | 0.029 | 5 |
| CaMnNiP2O9 (mvc-8276) | 0.2418 | 0.021 | 5 |
| CaNiMoP2O9 (mvc-8734) | 0.2740 | 0.019 | 5 |
| CaVNiP2O9 (mp-25785) | 0.2781 | 0.000 | 5 |
| Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6073 | 0.000 | 6 |
| Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5799 | 0.065 | 6 |
| NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6384 | 0.011 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points4 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv P O |
Final Energy/Atom-7.5488 eV |
Corrected Energy-464.1203 eV
-464.1203 eV = -422.7338 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.1040 eV (MP Advanced 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)