Final Magnetic Moment1.000 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-2.497 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2Ni(PO5)2 + VPO4 + Ni2P2O7 + VP2O7 |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
Al (mp-134) | <1 1 1> | <0 0 1> | 192.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 321.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 177.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 188.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 192.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 192.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 257.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 257.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 192.8 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 257.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 192.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 321.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 321.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 192.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 192.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 321.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 321.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 257.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 188.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 257.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 192.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 64.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 257.1 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 192.8 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.2198 | 0.344 | 3 |
VPO4 (mp-861584) | 0.0836 | 0.079 | 3 |
FePO4 (mp-773675) | 0.2944 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1156 | 0.077 | 3 |
TiPO4 (mp-25435) | 0.4283 | 0.128 | 3 |
V5Cr(PO4)6 (mp-770858) | 0.0858 | 0.068 | 4 |
Ti5Cr(PO4)6 (mp-776640) | 0.0895 | 0.090 | 4 |
V2Co(PO4)3 (mp-772401) | 0.1013 | 0.161 | 4 |
Ti2Fe(PO4)3 (mp-778242) | 0.0951 | 0.101 | 4 |
Mn2Ni(PO4)3 (mp-763518) | 0.0841 | 0.116 | 4 |
VO2 (mvc-6918) | 0.6895 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6553 | 0.281 | 2 |
TiV3Fe2(PO4)6 (mp-997528) | 0.1149 | 0.027 | 5 |
V3CrNi2(PO4)6 (mp-769422) | 0.0992 | 0.007 | 5 |
Mn3VNi2(PO4)6 (mp-868582) | 0.1185 | 0.048 | 5 |
Ti3CrNi2(PO4)6 (mp-777498) | 0.0940 | 0.197 | 5 |
Ti3NbFe2(PO4)6 (mp-778317) | 0.1172 | 0.053 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5642 | 0.068 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5861 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3202 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5327 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5996 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: V_pv Ni_pv P O |
Final Energy/Atom-7.2535 eV |
Corrected Energy-289.0361 eV
-289.0361 eV = -261.1251 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.0560 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)