Final Magnetic Moment2.711 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.363 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.360 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5CNO3 + P3H30N7O12 + VHO2 + VPO4 + H2O + C |
Band Gap0.008 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 143.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 181.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 271.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 271.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 169.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 180.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 143.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 143.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 271.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 180.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 271.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 180.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 169.8 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 143.6 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 143.6 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 143.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 271.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 180.3 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 169.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 169.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 143.6 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 90.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 271.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 271.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 180.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 271.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 271.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 271.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 143.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 271.9 |
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 |
---|---|---|---|
Co3(P2O7)2 (mp-697827) | 0.7116 | 0.234 | 3 |
Ta2CoO7 (mvc-7566) | 0.6867 | 0.331 | 3 |
CoW2O7 (mvc-7644) | 0.7287 | 0.169 | 3 |
ZnCo2(P2O7)2 (mvc-12821) | 0.6832 | 0.160 | 4 |
LiMoAsO6 (mp-567070) | 0.5920 | 0.022 | 4 |
V3H4NO8 (mp-768097) | 0.6582 | 0.103 | 4 |
V3Cd5P6O25 (mp-565587) | 0.6573 | 0.000 | 4 |
LiMo3P3O16 (mp-25083) | 0.6044 | 0.010 | 4 |
V2Sn4H24C8O9 (mp-868129) | 0.7485 | 0.146 | 5 |
Li2SbP(OF3)2 (mp-776357) | 0.7248 | 0.088 | 5 |
Cr2CdH14(NO2)4 (mp-24929) | 0.6923 | 0.166 | 5 |
Cr2CdH14(NO2)4 (mp-743876) | 0.7332 | 0.166 | 5 |
Al4P4H11C3NO18 (mp-709031) | 0.6053 | 0.169 | 6 |
Mo12PH24C6N3O40 (mp-745080) | 0.7329 | 0.197 | 6 |
Mo12PH24C6N3O40 (mp-600535) | 0.7354 | 0.197 | 6 |
SiMo12H24C6N3O40 (mp-744841) | 0.7306 | 0.232 | 6 |
V2PH10C2N2O8F (mp-744631) | 0.6140 | 0.153 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv P H C N O |
Final Energy/Atom-6.2058 eV |
Corrected Energy-980.7863 eV
-980.7863 eV = -918.4649 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 20.1840 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)