Final Magnetic Moment27.001 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-2.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Fe3SbO8 + Li2Mn3SbO8 |
Band Gap0.604 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <0 0 1> | 312.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 204.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 204.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 187.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 176.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 62.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 102.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 235.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 312.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 312.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 187.4 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 239.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 312.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 312.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 187.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 125.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 176.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 125.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 294.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 259.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 312.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 172.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 204.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 204.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 204.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 176.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 176.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 249.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 187.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 235.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 249.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 259.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 312.4 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 204.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 312.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 249.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 125.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 294.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1899 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2030 | 0.235 | 3 |
Co7(SbO6)2 (mp-705595) | 0.1627 | 0.000 | 3 |
Mn19Fe17O48 (mp-706492) | 0.2059 | 0.068 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.1702 | 0.009 | 3 |
Li2Ni3TeO8 (mp-772379) | 0.1311 | 0.012 | 4 |
Li2V3WO8 (mp-775204) | 0.1601 | 0.004 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1710 | 0.028 | 4 |
Li2Fe3SbO8 (mp-772280) | 0.1691 | 0.000 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1634 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.2885 | 0.015 | 2 |
Fe3O4 (mp-542433) | 0.2888 | 0.072 | 2 |
Cr3N4 (mp-1014358) | 0.2986 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.2553 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.2989 | 0.076 | 2 |
Li4Fe3Cu3(SbO8)2 (mp-764385) | 0.1096 | 0.034 | 5 |
Li4Fe3Ni3(SbO8)2 (mp-761969) | 0.0896 | 0.016 | 5 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.1050 | 0.007 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.1187 | 0.009 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.1154 | 0.064 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6709 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6571 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6651 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6688 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6681 | 0.661 | 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 Sb O |
Final Energy/Atom-6.4868 eV |
Corrected Energy-206.1095 eV
-206.1095 eV = -181.6313 eV (uncorrected energy) - 13.2416 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
|
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)