Final Magnetic Moment0.493 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-2.535 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(PO4)8 + Li16Mn15Fe(PO4)16 + LiCoPO4 |
Band Gap2.230 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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%)
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 254.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 190.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 216.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 162.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 162.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 317.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 184.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 262.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 216.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 190.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 149.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 262.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 216.4 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 108.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 317.8 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 149.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 190.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 254.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 317.8 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 262.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 216.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 108.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 184.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 149.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 149.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 317.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 190.7 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 184.3 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 162.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 190.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 149.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 262.0 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2464 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1993 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2560 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2583 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2315 | 0.000 | 3 |
LiNiPO4 (mp-763217) | 0.1161 | 0.050 | 4 |
LiCoPO4 (mp-18915) | 0.1174 | 0.057 | 4 |
LiMnPO4 (mp-18997) | 0.1292 | 0.000 | 4 |
LiFePO4 (mp-19017) | 0.1234 | 0.000 | 4 |
LiMgPO4 (mp-9625) | 0.1310 | 0.000 | 4 |
Fe3O4 (mp-715491) | 0.7078 | 0.017 | 2 |
Cr3N4 (mp-1014379) | 0.7038 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6737 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5952 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.6870 | 0.060 | 2 |
Li2MnFe(PO4)2 (mp-775189) | 0.0676 | 0.020 | 5 |
Li8MnFe7(PO4)8 (mp-861717) | 0.0732 | 0.000 | 5 |
Li4Mn3Co(PO4)4 (mp-762022) | 0.0619 | 0.015 | 5 |
Li2MnFe(PO4)2 (mp-778307) | 0.0691 | 0.012 | 5 |
Li4Fe3Ni(PO4)4 (mp-771063) | 0.0570 | 0.214 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.0335 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0325 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.0396 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.0394 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.0380 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV Co: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv Co P O |
Final Energy/Atom-6.8859 eV |
Corrected Energy-633.6361 eV
Uncorrected energy = -578.4121 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -633.6361 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)