Final Magnetic Moment10.998 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-2.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO4 + SnP2O7 + Sn3(PO4)2 + SnO2 |
Band Gap0.037 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 328.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 195.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 262.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 262.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 195.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 262.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 328.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 197.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 195.6 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 262.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 195.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 262.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 328.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 328.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 328.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 195.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 65.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 328.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 262.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 184.2 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 262.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 65.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 328.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 197.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 197.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 65.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 328.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 328.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 262.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 328.3 |
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) | 0.2158 | 0.344 | 3 |
VPO4 (mp-861584) | 0.1395 | 0.079 | 3 |
FePO4 (mp-773675) | 0.3667 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.2043 | 0.077 | 3 |
CrCdO4 (mp-19630) | 0.4162 | 0.013 | 3 |
NbFe5(PO4)6 (mp-771596) | 0.1058 | 0.013 | 4 |
V5P6WO24 (mp-779848) | 0.0885 | 0.072 | 4 |
V5Cr(PO4)6 (mp-770858) | 0.0908 | 0.068 | 4 |
Fe5P6WO24 (mp-851003) | 0.1094 | 0.361 | 4 |
NbV5(PO4)6 (mp-773161) | 0.0853 | 0.224 | 4 |
VO2 (mvc-6918) | 0.7115 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6806 | 0.387 | 2 |
V3Cr2Sn(PO4)6 (mp-853183) | 0.0411 | 0.101 | 5 |
Fe3Cu2Sn(PO4)6 (mp-775965) | 0.0954 | 0.055 | 5 |
Mn2CrFe3(PO4)6 (mp-853226) | 0.0843 | 0.851 | 5 |
CrFe3Cu2(PO4)6 (mp-773538) | 0.0922 | 0.929 | 5 |
Mn2Fe3Co(PO4)6 (mp-763129) | 0.0824 | 0.061 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4892 | 0.068 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5288 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.2585 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4441 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5239 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Sn_d P O |
Final Energy/Atom-7.4722 eV |
Corrected Energy-294.2630 eV
-294.2630 eV = -268.9981 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.4100 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)