Final Magnetic Moment6.000 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-2.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 + SnO2 + VPO4 + Sn3(PO4)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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 193.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 193.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 258.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 323.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 323.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 323.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 258.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 323.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 258.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 258.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 193.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 193.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 258.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 258.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 194.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 323.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 193.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 193.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 258.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 258.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 258.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 193.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 193.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 258.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 323.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 323.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 193.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 323.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 193.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 323.0 |
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 |
---|---|---|---|
NaSn2(PO4)3 (mp-22163) | 0.1519 | 0.000 | 4 |
NaHf2(PO4)3 (mp-40161) | 0.2469 | 0.000 | 4 |
NaMo2(PO4)3 (mp-558161) | 0.2502 | 0.007 | 4 |
Ti2Sn(PO4)3 (mp-773911) | 0.0732 | 0.006 | 4 |
Cr2Te(PO4)3 (mp-775273) | 0.2285 | 0.094 | 4 |
Cr3O8 (mp-557959) | 0.7463 | 0.045 | 2 |
VPO4 (mp-868651) | 0.6053 | 0.074 | 3 |
MnPO4 (mp-504382) | 0.6174 | 0.068 | 3 |
Ti5(PO5)4 (mp-559530) | 0.5942 | 0.000 | 3 |
V2P2O9 (mp-628951) | 0.5754 | 0.016 | 3 |
MnPO4 (mp-773411) | 0.4085 | 0.047 | 3 |
V3CrSn2(PO4)6 (mp-776765) | 0.1222 | 0.045 | 5 |
V3FeSn2(PO4)6 (mp-851232) | 0.1717 | 0.055 | 5 |
NaMgFe(SO4)3 (mp-698654) | 0.1489 | 0.000 | 5 |
V3CoSn2(PO4)6 (mp-775609) | 0.2045 | 0.107 | 5 |
Ti3CrSn2(PO4)6 (mp-777023) | 0.1418 | 0.003 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4324 | 0.009 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.7378 | 0.014 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4691 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Sn_d P O |
Final Energy/Atom-7.3286 eV |
Corrected Energy-287.4133 eV
-287.4133 eV = -263.8304 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7280 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)