Final Magnetic Moment0.013 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-2.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom4.856 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. |
Density4.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + CrSbO4 + Li2CrO4 + Cr2O3 + Li3Fe2SbO6 |
Band Gap1.915 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) | <1 0 0> | <0 0 1> | 173.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 115.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 117.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 262.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 99.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 309.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 247.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 247.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 185.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 61.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 199.9 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 185.7 |
BN (mp-984) | <1 0 1> | <1 1 1> | 262.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 299.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 254.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 123.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 299.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 247.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 289.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 289.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 309.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 185.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 299.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 231.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 299.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 185.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 61.9 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 231.3 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 235.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 185.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 254.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 123.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 309.5 |
C (mp-66) | <1 0 0> | <0 1 1> | 254.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 123.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 235.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 235.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 299.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 99.9 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 169.7 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 247.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 247.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 173.7 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 247.6 |
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) | 0.1880 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.2029 | 0.088 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2127 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.1597 | 0.042 | 3 |
Co2SnO4 (mp-706412) | 0.2167 | 0.053 | 3 |
Li2Cr3WO8 (mp-775271) | 0.0786 | 0.056 | 4 |
Li2V3WO8 (mp-775204) | 0.0934 | 0.064 | 4 |
Li2Cr3SbO8 (mp-772283) | 0.0803 | 0.003 | 4 |
Li2Fe3SbO8 (mp-772280) | 0.1051 | 0.000 | 4 |
Li2V3SbO8 (mp-774145) | 0.0947 | 0.010 | 4 |
Fe3O4 (mp-715491) | 0.3031 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2991 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2781 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.2799 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3097 | 0.785 | 2 |
Li4V3Cr3(SbO8)2 (mp-777249) | 0.0682 | 0.037 | 5 |
Li4V3Cr3(WO8)2 (mp-772356) | 0.0740 | 0.006 | 5 |
Li4Cr3Co3(SbO8)2 (mp-762055) | 0.0950 | 0.084 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.0884 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.0682 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6549 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6447 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6496 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6508 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6530 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv Sb O |
Final Energy/Atom-6.4765 eV |
Corrected Energy-409.6817 eV
Uncorrected energy = -362.6817 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 8.0 atoms) = -15.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -409.6817 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)