Final Magnetic Moment1.986 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-2.872 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3(PO4)2 + VPO4 + V2O3 |
Band Gap1.147 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 343.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 196.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 343.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 245.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 212.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 236.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 282.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 343.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 343.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 147.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 343.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 94.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 212.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 343.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 196.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 107.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 196.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 245.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 245.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 188.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 343.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 343.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 98.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 343.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 49.1 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 212.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 188.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 196.3 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 236.0 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 236.0 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 236.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 282.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 196.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 106.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 282.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 282.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn4P4O13 (mp-697863) | 0.5859 | 0.039 | 3 |
Mn2PO5 (mp-770538) | 0.5946 | 0.011 | 3 |
Fe4As2O11 (mp-31803) | 0.6520 | 0.136 | 3 |
MgCrO4 (mp-540704) | 0.6532 | 0.902 | 3 |
V2P2O7 (mp-768024) | 0.6572 | 0.025 | 3 |
SrV2P2O9 (mp-25797) | 0.2131 | 0.040 | 4 |
CaCr2P2O9 (mvc-10056) | 0.1412 | 0.002 | 4 |
CaFe2P2O9 (mvc-10096) | 0.1253 | 0.000 | 4 |
CaTi2P2O9 (mvc-9709) | 0.1263 | 0.083 | 4 |
CaV2P2O9 (mvc-13220) | 0.0264 | 0.010 | 4 |
CaVNiP2O9 (mp-25785) | 0.2327 | 0.161 | 5 |
CaTiNiP2O9 (mvc-8257) | 0.2739 | 0.028 | 5 |
CaFeNiP2O9 (mvc-8266) | 0.1585 | 0.041 | 5 |
CaNiMoP2O9 (mvc-8734) | 0.1704 | 0.242 | 5 |
MgVNiP2O9 (mvc-8271) | 0.2596 | 0.127 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6396 | 0.173 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.7242 | 0.045 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6574 | 0.114 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7226 | 0.081 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7135 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv P O |
Final Energy/Atom-7.5744 eV |
Corrected Energy-462.9063 eV
-462.9063 eV = -424.1679 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 13.4560 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)