Final Magnetic Moment2.994 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-2.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(PO4)2 + VP2O7 + Ni2P2O7 + V2Ni(PO5)2 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 192.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 321.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 256.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 256.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 256.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 191.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 191.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 256.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 256.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 256.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 192.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 256.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 321.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 321.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 321.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 321.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 321.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 256.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 191.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 256.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 256.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 191.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 256.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 192.7 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 191.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 191.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.2 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 180.6 |
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) | 0.2898 | 0.046 | 3 |
VPO4 (mp-861584) | 0.3546 | 0.071 | 3 |
Ti5(PO5)4 (mp-559530) | 0.4638 | 0.000 | 3 |
Cr3AgO8 (mp-560237) | 0.4750 | 0.000 | 3 |
TiPO4 (mp-779587) | 0.4349 | 0.076 | 3 |
TiCu(PO4)2 (mp-756467) | 0.1284 | 0.054 | 4 |
TiMn5(PO4)6 (mp-772326) | 0.1907 | 0.034 | 4 |
Mn5Ni(PO4)6 (mp-773540) | 0.1829 | 0.047 | 4 |
Mn5Nb(PO4)6 (mp-772580) | 0.1849 | 0.040 | 4 |
LiCr2(PO4)3 (mp-31652) | 0.1831 | 0.028 | 4 |
Cr5O12 (mp-773920) | 0.7114 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.7448 | 0.018 | 2 |
Mo5O14 (mp-561240) | 0.7351 | 0.009 | 2 |
Mo4O11 (mp-565865) | 0.6794 | 0.008 | 2 |
V5O12 (mp-778252) | 0.7141 | 0.017 | 2 |
Li2TiCo3(PO4)6 (mp-770585) | 0.1234 | 0.068 | 5 |
Li2Ti3Ni(PO4)6 (mp-761375) | 0.1117 | 0.041 | 5 |
VFe3Cu2(PO4)6 (mp-763527) | 0.1339 | 0.056 | 5 |
Li2CoSn3(PO4)6 (mp-770199) | 0.1378 | 0.044 | 5 |
Ti3Cu2Sb(PO4)6 (mp-776173) | 0.1370 | 0.048 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4422 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.1519 | 0.000 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.3625 | 0.013 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.3972 | 0.012 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.3699 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: V_pv Cu_pv Ni_pv P O |
Final Energy/Atom-7.0016 eV |
Corrected Energy-276.1234 eV
-276.1234 eV = -252.0584 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.2100 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)