Final Magnetic Moment15.025 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-2.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePO4 + VPO5 + Ni2P2O7 + O2 |
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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 323.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 174.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 259.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 174.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 194.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 194.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 323.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 174.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 174.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 323.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 323.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 259.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 323.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 259.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 259.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 194.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 259.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 259.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 194.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 259.0 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 259.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 259.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 194.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 194.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 259.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 323.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 323.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 194.2 |
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 |
---|---|---|---|
Fe7(PO5)4 (mp-761434) | 0.3680 | 0.768 | 3 |
MnPO4 (mp-773411) | 0.3748 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3011 | 0.079 | 3 |
FePO4 (mp-773675) | 0.2928 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.2460 | 0.077 | 3 |
TiNi5(PO4)6 (mp-773434) | 0.1631 | 0.217 | 4 |
Ti5Mn(PO4)6 (mp-777450) | 0.1569 | 0.089 | 4 |
CrNi(PO4)2 (mp-772457) | 0.1788 | 0.092 | 4 |
VFe5(PO4)6 (mp-782634) | 0.1701 | 0.028 | 4 |
VNi5(PO4)6 (mp-771180) | 0.1779 | 0.080 | 4 |
VO2 (mvc-6918) | 0.6919 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6291 | 0.387 | 2 |
Mn3VCr2(PO4)6 (mp-765402) | 0.1432 | 0.082 | 5 |
VCr2Ni3(PO4)6 (mp-851024) | 0.0528 | 0.088 | 5 |
MnCr2Ni3(PO4)6 (mp-777895) | 0.1266 | 0.098 | 5 |
TiMn3Cr2(PO4)6 (mp-777183) | 0.1532 | 0.082 | 5 |
TiCr2Ni3(PO4)6 (mp-776057) | 0.1475 | 0.089 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5495 | 0.080 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5436 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5155 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4623 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5361 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: V_pv Fe_pv Ni_pv P O |
Final Energy/Atom-6.7596 eV |
Corrected Energy-273.6701 eV
Uncorrected energy = -243.3471 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -273.6701 eV
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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)