Final Magnetic Moment0.013 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-2.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.653 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + LiVPO4 + VPO4 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 229.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 112.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 112.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 229.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 263.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 306.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 224.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 224.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 306.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 229.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 306.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 229.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 306.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 229.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 132.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 229.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 153.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 153.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 155.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 306.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 112.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 264.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 306.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 306.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 224.6 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 224.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 112.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 306.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 306.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 132.2 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 153.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 229.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 184.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 306.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 264.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 306.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 153.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 76.5 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 112.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 306.2 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 112.3 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.3953 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.3610 | 0.018 | 3 |
Na2W2O7 (mp-25800) | 0.4838 | 0.021 | 3 |
Fe2PO5 (mp-24982) | 0.4694 | 0.326 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4958 | 0.142 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2043 | 0.211 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.2030 | 0.118 | 4 |
Li2V3(PO4)3 (mp-773679) | 0.0978 | 0.060 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.1337 | 0.270 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.2039 | 0.062 | 4 |
Li4Mn5V(PO4)6 (mp-778320) | 0.1874 | 0.400 | 5 |
Li4Mn5Cr(PO4)6 (mp-763334) | 0.1987 | 0.066 | 5 |
Li2MnFe2(PO4)3 (mp-767440) | 0.1251 | 0.063 | 5 |
Li2Fe2Ni(PO4)3 (mp-776880) | 0.1848 | 0.185 | 5 |
Li4Fe5Ni(PO4)6 (mp-765710) | 0.1609 | 0.267 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.1927 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.2241 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.2080 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.2000 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.2145 | 0.778 | 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-6.6763 eV |
Corrected Energy-293.6749 eV
Uncorrected energy = -267.0509 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -293.6749 eV
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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)