Final Magnetic Moment1.777 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li6V3P8O29 + Li11V8(PO4)12 + LiMnPO4 + Li3PO4 |
Band Gap1.005 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 248.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 195.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 228.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 152.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 306.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 273.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 228.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 228.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 304.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 196.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 248.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 260.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 205.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 273.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 304.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 325.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 211.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 273.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 273.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 273.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 260.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 261.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 205.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 325.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 304.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 205.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 76.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 228.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 326.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 229.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 211.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 228.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 124.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 205.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 304.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 273.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 228.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 124.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 211.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 273.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 205.0 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 304.1 |
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) | 0.5608 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4729 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5454 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5505 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5602 | 0.007 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2997 | 0.211 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.3168 | 0.118 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.3186 | 0.216 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.3189 | 0.052 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2994 | 0.091 | 4 |
Li6Fe3Ni(PO4)6 (mp-771187) | 0.1302 | 0.229 | 5 |
Li6Mn3Cu(PO4)6 (mp-761954) | 0.1695 | 0.059 | 5 |
Li6Fe3Cu(PO4)6 (mp-769476) | 0.1639 | 0.045 | 5 |
Li6Mn3Ni(PO4)6 (mp-770421) | 0.1602 | 0.049 | 5 |
Li6Fe3Sn(PO4)6 (mp-778734) | 0.1608 | 0.184 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2206 | 0.095 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.2042 | 0.081 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.2584 | 0.122 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2430 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2439 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-6.9355 eV |
Corrected Energy-301.0027 eV
-301.0027 eV = -277.4209 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7269 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)