Final Magnetic Moment1.813 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-2.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO4 + LiSnPO4 + Li3PO4 + Sn |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 244.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 244.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 114.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 136.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 114.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 236.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 136.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 136.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 244.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 162.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 136.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 136.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 136.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 244.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 162.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 244.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 244.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 229.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 164.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 114.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 162.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 162.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 236.6 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 236.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 244.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 162.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 136.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 81.4 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 229.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 162.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 136.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 136.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 162.8 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 162.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 136.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 136.3 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 244.2 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 244.2 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 162.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 136.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 114.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 244.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 193.1 |
SiC (mp-8062) | <1 0 0> | <1 0 -1> | 114.6 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.4913 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4777 | 0.018 | 3 |
Na2W2O7 (mp-25800) | 0.5008 | 0.021 | 3 |
Fe2PO5 (mp-24982) | 0.4523 | 0.326 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4727 | 0.142 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.3497 | 0.211 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.3445 | 0.039 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.3493 | 0.118 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.3510 | 0.098 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.3312 | 0.091 | 4 |
Li6MnNi3(PO4)6 (mp-767655) | 0.3386 | 0.083 | 5 |
Li6CrFe3(PO4)6 (mp-767788) | 0.3672 | 0.973 | 5 |
Li6Cr3Fe(PO4)6 (mp-770489) | 0.3332 | 1.643 | 5 |
Li6V3Cr(PO4)6 (mp-761800) | 0.3644 | 0.129 | 5 |
Li6Mn3Cr(PO4)6 (mp-771092) | 0.3674 | 0.051 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.3772 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.4374 | 0.086 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.3697 | 0.080 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.3452 | 0.087 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.4104 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Sn_d P O |
Final Energy/Atom-6.9430 eV |
Corrected Energy-301.3035 eV
-301.3035 eV = -277.7205 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)