Final Magnetic Moment7.000 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-2.597 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density3.37 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 |
Band Gap3.585 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 MauguinCm [8] |
HallC 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 235.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 233.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 176.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 294.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 201.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 294.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 294.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 176.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 176.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 294.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 294.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 235.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 201.5 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 201.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 294.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 235.7 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 233.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 294.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 294.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 294.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 176.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 235.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 233.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 294.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 294.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 235.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 294.6 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 201.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 176.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 176.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 294.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 294.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 201.5 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 233.4 |
Si (mp-149) | <1 1 0> | <1 0 0> | 294.6 |
Au (mp-81) | <1 1 0> | <1 0 0> | 294.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 294.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 294.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 235.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 294.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 201.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 176.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 176.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 58.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 235.7 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 201.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 294.6 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 294.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 176.8 |
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) | 0.2421 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1976 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2729 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2504 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2163 | 0.000 | 3 |
Li5Mn3(PO4)4 (mp-771623) | 0.1417 | 0.012 | 4 |
LiNiPO4 (mp-763217) | 0.1344 | 0.050 | 4 |
LiMnPO4 (mp-18997) | 0.0845 | 0.000 | 4 |
LiFePO4 (mp-19017) | 0.1373 | 0.000 | 4 |
LiVPO4 (mp-25637) | 0.1402 | 0.012 | 4 |
Fe3O4 (mp-715491) | 0.7107 | 0.017 | 2 |
Cr3N4 (mp-1014379) | 0.7003 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6802 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5939 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.6932 | 0.060 | 2 |
Li12Mn11Fe(PO4)12 (mp-775195) | 0.0345 | 0.000 | 5 |
Li2MnFe(PO4)2 (mp-775189) | 0.0441 | 0.644 | 5 |
Li2MnFe(PO4)2 (mp-773352) | 0.0426 | 0.003 | 5 |
Li2MnFe(PO4)2 (mp-778307) | 0.0382 | 0.732 | 5 |
Li4Mn3Fe(PO4)4 (mp-850146) | 0.0223 | 0.001 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.0834 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0733 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.0763 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.0833 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.0779 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv P O |
Final Energy/Atom-7.0751 eV |
Corrected Energy-434.2318 eV
-434.2318 eV = -396.2074 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 15.5511 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)