Final Magnetic Moment0.967 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-2.871 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn3(PO4)2 + CaSn4(PO4)6 + CaTi4(PO4)6 + Ca2P2O7 + SnO2 |
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 [161] |
HallR 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 333.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 195.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 266.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 266.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 266.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 266.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 199.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 199.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 199.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 199.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 266.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 66.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 333.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 199.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 333.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 333.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 199.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 333.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 266.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 266.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 333.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 333.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 66.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 266.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 266.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | 333.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 199.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 266.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 266.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 266.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 266.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 195.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 66.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 266.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 199.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 66.6 |
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) | 0.2101 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3115 | 0.079 | 3 |
Co2(SO4)3 (mp-771299) | 0.4497 | 0.098 | 3 |
Cr3AgO8 (mp-560237) | 0.4566 | 0.000 | 3 |
TiPO4 (mp-779587) | 0.4274 | 0.077 | 3 |
Mn5Fe(PO4)6 (mp-772374) | 0.1693 | 0.040 | 4 |
Mn5Cr(PO4)6 (mp-772327) | 0.1734 | 0.040 | 4 |
TiMn5(PO4)6 (mp-772326) | 0.1657 | 0.037 | 4 |
V2Sb(PO4)3 (mp-773573) | 0.1460 | 0.223 | 4 |
LiFe2(PO4)3 (mp-31845) | 0.1586 | 0.324 | 4 |
Cr5O12 (mp-773920) | 0.6722 | 0.000 | 2 |
Mo4O11 (mp-565865) | 0.7031 | 0.026 | 2 |
V5O12 (mp-778252) | 0.6740 | 0.024 | 2 |
CdFeSn(PO4)3 (mp-705344) | 0.0799 | 0.074 | 5 |
CaFeSn(PO4)3 (mp-743601) | 0.1025 | 0.145 | 5 |
V3CrSb2(PO4)6 (mp-765776) | 0.1283 | 0.074 | 5 |
CrFe3Sn2(PO4)6 (mp-776666) | 0.1325 | 1.054 | 5 |
CaTaTi(PO4)3 (mvc-8826) | 0.0744 | 0.104 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.3994 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.2125 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4076 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4113 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.3945 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv Sn_d P O |
Final Energy/Atom-7.3767 eV |
Corrected Energy-282.4145 eV
-282.4145 eV = -265.5595 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)