Final Magnetic Moment11.004 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-1.888 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiSbO4 + Li2Cr3SbO8 + Ni(SbO3)2 + Li2CrO4 + NiO |
Band Gap0.055 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 201.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 261.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 317.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 266.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 190.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 174.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 174.6 |
BN (mp-984) | <1 1 1> | <0 1 1> | 238.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 261.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 232.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 317.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 201.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 317.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 190.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 190.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 126.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 261.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 201.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 253.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 317.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 253.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 261.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 253.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 291.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 174.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 126.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 317.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 317.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 190.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 291.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 291.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 63.4 |
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) | 0.3170 | 0.665 | 3 |
Ca(WO2)2 (mvc-6346) | 0.3337 | 0.665 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2617 | 0.228 | 3 |
LiFe5O8 (mp-706252) | 0.3365 | 0.645 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3205 | 0.233 | 3 |
Li4Ni5Sb3O16 (mp-762510) | 0.2657 | 0.055 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.2581 | 0.095 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.2403 | 0.058 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2051 | 0.040 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.2597 | 0.027 | 4 |
Si3N4 (mp-641539) | 0.5069 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4892 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5076 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4943 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4866 | 0.060 | 2 |
Li4Co3Sn2Sb3O16 (mp-775401) | 0.1731 | 0.044 | 5 |
Li4Cr2Co3Sb3O16 (mp-767087) | 0.0898 | 0.101 | 5 |
Li4V2Fe3Sb3O16 (mp-777892) | 0.1067 | 0.130 | 5 |
Li4Nb3Cr2Fe3O16 (mp-765948) | 0.1746 | 0.870 | 5 |
Li4Cr2Fe3Sb3O16 (mp-774252) | 0.1512 | 6.576 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv Sb O |
Final Energy/Atom-5.9623 eV |
Corrected Energy-189.5582 eV
Uncorrected energy = -166.9452 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -189.5582 eV
|
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)