Final Magnetic Moment1.000 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-2.410 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.225 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + LiMnPO4 + Li3PO4 |
Band Gap0.256 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 -1> | 242.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 0> | 280.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 311.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 279.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 279.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 212.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.7 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 140.4 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 105.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 280.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 161.5 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 105.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 212.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 210.8 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 230.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 311.7 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 280.8 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 210.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 131.2 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 280.8 |
PbSe (mp-2201) | <1 1 0> | <1 -1 1> | 105.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 283.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 -1 1> | 210.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 187.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 249.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 311.7 |
TePb (mp-19717) | <1 1 0> | <1 -1 -1> | 242.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 209.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 -1 0> | 280.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 212.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 -1 -1> | 161.5 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 232.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 279.4 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 242.2 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 310.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 -1 -1> | 161.5 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 283.4 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 70.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 209.6 |
CdSe (mp-2691) | <1 1 0> | <1 -1 1> | 105.4 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 139.7 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 311.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 -1> | 242.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 212.6 |
Al (mp-134) | <1 1 0> | <1 -1 1> | 210.8 |
C (mp-48) | <0 0 1> | <1 -1 1> | 105.4 |
C (mp-48) | <1 0 0> | <0 1 1> | 214.7 |
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 |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.5969 | 0.112 | 3 |
MnGeO3 (mp-643577) | 0.5936 | 0.028 | 3 |
LiMnF3 (mp-778800) | 0.5930 | 0.076 | 3 |
CoSiO3 (mp-699575) | 0.5830 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.6051 | 0.026 | 3 |
Li3Sn2(PO4)3 (mp-26701) | 0.4036 | 0.030 | 4 |
Li4Co2(PO4)3 (mp-773927) | 0.2859 | 0.077 | 4 |
Li4Fe2(PO4)3 (mp-773718) | 0.3323 | 0.189 | 4 |
Li4Ni2(PO4)3 (mp-773629) | 0.2318 | 0.114 | 4 |
Li4V2(PO4)3 (mp-777185) | 0.3436 | 0.040 | 4 |
Li8Mn3Cr(PO4)6 (mp-771381) | 0.1745 | 0.017 | 5 |
Li4MnV(PO4)3 (mp-770573) | 0.2094 | 0.213 | 5 |
Li4MnV(PO4)3 (mp-770137) | 0.2076 | 0.026 | 5 |
Li8Mn3V(PO4)6 (mp-770215) | 0.1729 | 0.036 | 5 |
Li8Mn3V(PO4)6 (mp-770206) | 0.1407 | 0.255 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6404 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6031 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6473 | 1.367 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6218 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6215 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.6858 eV |
Corrected Energy-303.9616 eV
Uncorrected energy = -280.8016 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 4.0 atoms) = -6.6720 eV
Corrected energy = -303.9616 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)