Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.611 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 + Li3PO4 |
Band Gap1.635 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/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 143.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 130.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 298.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 167.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 130.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 130.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 327.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 170.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 327.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 341.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 215.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 298.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 130.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.8 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 148.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 196.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 256.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 261.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 215.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 287.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 298.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 128.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 215.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 287.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 213.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 213.4 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 143.7 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 143.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 327.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 122.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 298.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 259.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 298.8 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 128.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 130.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 65.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 42.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 128.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 259.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 298.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 287.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 130.9 |
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 |
---|---|---|---|
Cr4P2O9 (mp-773396) | 0.6319 | 0.230 | 3 |
Ca3(AlN2)2 (mp-570505) | 0.6341 | 0.002 | 3 |
Na7Al3O8 (mp-556168) | 0.6186 | 0.000 | 3 |
LiVO3 (mp-19373) | 0.5851 | 0.020 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5995 | 0.142 | 3 |
Li3Cu2(SO4)3 (mp-777767) | 0.5344 | 0.000 | 4 |
Li3Fe(PO4)2 (mp-772427) | 0.5302 | 0.028 | 4 |
Li3Mn(PO4)2 (mp-765809) | 0.5339 | 0.041 | 4 |
Li4Fe2(PO4)3 (mp-773718) | 0.5445 | 0.189 | 4 |
Li3Mn2(PO4)3 (mp-695845) | 0.5049 | 0.192 | 4 |
Li4V2Si(PO6)2 (mp-770503) | 0.5976 | 0.109 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5879 | 0.258 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.5549 | 0.198 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.5930 | 0.123 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.6014 | 0.000 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.6305 | 0.080 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6519 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6409 | 0.095 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6510 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6397 | 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-6.7542 eV |
Corrected Energy-406.8899 eV
Uncorrected energy = -378.2339 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -406.8899 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)