Final Magnetic Moment14.000 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-2.240 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density4.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrSnO4 + Li2CrO4 + LiCrO2 + Cr2O3 |
Band Gap0.206 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 101.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 320.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 101.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 202.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 256.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 202.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 261.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 320.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 320.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 192.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 256.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 320.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 202.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 320.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 192.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 202.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 234.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 175.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 192.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 320.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 261.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 261.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 128.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 64.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 256.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 320.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 192.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 192.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 320.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 128.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 292.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 261.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 320.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 101.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 256.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 256.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 202.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 320.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 175.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 261.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 256.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 256.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 256.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 256.5 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 261.3 |
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(CoO2)2 (mp-771481) | 0.2575 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.2093 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2287 | 0.088 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2437 | 0.228 | 3 |
LiTi2O4 (mp-776170) | 0.2163 | 0.042 | 3 |
Li4V5Sn3O16 (mp-868646) | 0.0994 | 0.038 | 4 |
Li4Ti3Cr5O16 (mp-771516) | 0.1491 | 0.045 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1426 | 0.074 | 4 |
Li4Fe3Co5O16 (mp-781613) | 0.1423 | 0.082 | 4 |
Li4Ti3Co5O16 (mp-771756) | 0.0965 | 0.159 | 4 |
Si3N4 (mp-641539) | 0.3432 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3705 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3768 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.2869 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3824 | 0.060 | 2 |
Li4Mn3Fe3(CoO8)2 (mp-767680) | 0.1314 | 0.135 | 5 |
Li4Cr3Fe2Sn3O16 (mp-775748) | 0.1113 | 0.615 | 5 |
Li4V3Fe2Sn3O16 (mp-779746) | 0.1196 | 0.051 | 5 |
Li4V3Cr2Sn3O16 (mp-777461) | 0.0838 | 0.046 | 5 |
Li4Cr2Fe3Sn3O16 (mp-777903) | 0.0646 | 0.912 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7036 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6930 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6975 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7012 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7046 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Sn_d O |
Final Energy/Atom-6.7325 eV |
Corrected Energy-209.8113 eV
-209.8113 eV = -188.5097 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0650 eV (MP Advanced 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)