Final Magnetic Moment8.999 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-2.543 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMoP2O7 + Li3Mo2(PO4)3 + MoO2 + Mo |
Band Gap2.550 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 -1> | 261.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 261.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 130.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 140.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 234.3 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 130.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 241.2 |
Mg (mp-153) | <1 1 0> | <0 1 -1> | 261.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 164.0 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 261.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 156.2 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 140.4 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 130.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 234.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 312.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 234.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 185.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 234.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 130.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 234.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 234.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.4 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 221.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 241.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 -1> | 261.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 -1> | 261.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 -1> | 261.6 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 -1> | 261.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 221.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 234.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 234.3 |
Au (mp-81) | <1 0 0> | <0 1 1> | 140.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 140.4 |
C (mp-48) | <1 1 0> | <0 1 -1> | 130.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 241.2 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 221.9 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 185.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 312.4 |
WSe2 (mp-1821) | <1 0 1> | <0 1 -1> | 261.6 |
WSe2 (mp-1821) | <1 1 0> | <0 1 -1> | 261.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 312.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 -1> | 261.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 234.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 120.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 241.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 234.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 312.4 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 221.9 |
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 |
---|---|---|---|
Mn3(PO4)2 (mp-763259) | 0.3415 | 0.000 | 3 |
V3(PO4)2 (mp-769580) | 0.3205 | 0.054 | 3 |
Mg3(PO4)2 (mp-14396) | 0.2761 | 0.000 | 3 |
Co3(PO4)2 (mp-19264) | 0.3484 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.3853 | 0.000 | 3 |
Li3Ni3(PO4)4 (mp-504236) | 0.2226 | 0.060 | 4 |
Li3Cr3(PO4)4 (mp-31644) | 0.2028 | 0.037 | 4 |
Li3Cr3(PO4)4 (mp-31654) | 0.2288 | 0.039 | 4 |
Li3Mo3(PO4)4 (mp-32070) | 0.1034 | 0.021 | 4 |
Li3Ni3(PO4)4 (mp-32379) | 0.2223 | 0.124 | 4 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.6140 | 0.044 | 5 |
Li2V2SiGeO10 (mp-767479) | 0.6613 | 0.060 | 5 |
FeCoPO4F (mp-705338) | 0.5500 | 0.006 | 5 |
Li2V2SiGeO10 (mp-765775) | 0.6662 | 0.061 | 5 |
LiCrPO4F (mp-762791) | 0.6035 | 0.204 | 5 |
Li2VCrP2(HO5)2 (mp-765060) | 0.7396 | 0.000 | 6 |
Li2MnVP2(HO5)2 (mp-849445) | 0.7424 | 0.015 | 6 |
Li2VFeP2(HO5)2 (mp-765377) | 0.7426 | 0.005 | 6 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6304 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.6503 | 0.027 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-7.0527 eV |
Corrected Energy-615.6031 eV
-615.6031 eV = -550.1142 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 31.7790 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)