Final Magnetic Moment12.978 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Cr3SbO8 + Li2V3SbO8 + LiSbO3 + Sb2O3 + Li3VO4 |
Band Gap0.544 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 0> | 302.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 272.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 275.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 295.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 177.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 295.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 229.8 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 275.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 205.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 262.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 361.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 206.3 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 121.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 275.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 272.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 205.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 328.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 204.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 205.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 164.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 272.1 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 137.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 302.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 177.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 262.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 361.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 295.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 361.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 295.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 361.1 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 302.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 236.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 295.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 205.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 328.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 205.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 164.1 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 164.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 272.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 131.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 164.1 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.2411 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.2489 | 0.088 | 3 |
Mg(AlS2)2 (mp-3872) | 0.2483 | 0.000 | 3 |
Ca(MoO2)2 (mvc-6340) | 0.2389 | 0.185 | 3 |
Al2ZnS4 (mp-1096809) | 0.2487 | 0.092 | 3 |
Li4V5Sb3O16 (mp-775960) | 0.0983 | 0.092 | 4 |
Li4Ni5Sb3O16 (mp-762510) | 0.2150 | 0.055 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.2048 | 0.095 | 4 |
Li4Fe3Co5O16 (mp-781613) | 0.1933 | 0.082 | 4 |
Li4Ti3Co5O16 (mp-771756) | 0.2101 | 0.155 | 4 |
Si3N4 (mp-641539) | 0.3933 | 0.288 | 2 |
FeP4 (mp-27164) | 0.4087 | 0.001 | 2 |
Ge3N4 (mp-641541) | 0.4093 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3776 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3505 | 0.226 | 2 |
Li4Cr2Co3Sn3O16 (mp-775702) | 0.1906 | 0.062 | 5 |
Li4Cr3Co2Sn3O16 (mp-775520) | 0.1789 | 0.244 | 5 |
Li4Ti3Mn2Ni3O16 (mp-771397) | 0.1387 | 0.288 | 5 |
Li4Mn3Fe2Sn3O16 (mp-777053) | 0.1958 | 0.058 | 5 |
Li4Mn3V2Fe3O16 (mp-764627) | 0.1857 | 0.074 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6909 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6802 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6849 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6884 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6908 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv Sb O |
Final Energy/Atom-6.6921 eV |
Corrected Energy-207.7670 eV
Uncorrected energy = -187.3780 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -207.7670 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)