Final Magnetic Moment10.000 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-2.404 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li3VO4 + Cr2O3 + V2O3 |
Band Gap1.512 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 307.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 294.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 210.1 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 262.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 236.6 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 271.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 244.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 231.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 154.4 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 135.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 244.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 168.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 281.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 193.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 270.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 84.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 270.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 210.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 184.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 193.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 184.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 193.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 295.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 244.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 307.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 270.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 157.6 |
Te2W (mp-22693) | <0 1 1> | <1 -1 1> | 174.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 193.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 193.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 253.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 84.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 307.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 253.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 347.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 283.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 184.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 270.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 193.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 168.7 |
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 |
---|---|---|---|
Li7(NiO2)9 (mp-762007) | 0.1899 | 0.018 | 3 |
Li3(CoO2)4 (mp-764781) | 0.2002 | 0.129 | 3 |
Li8V11O22 (mp-768084) | 0.1918 | 0.043 | 3 |
Li3(NiO2)4 (mvc-16810) | 0.2204 | 0.018 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.2120 | 0.196 | 3 |
Li3Cr3GaO8 (mp-771374) | 0.1300 | 0.080 | 4 |
Li3Fe3CoO8 (mp-763428) | 0.1549 | 0.283 | 4 |
Li3CrFe3O8 (mp-769977) | 0.1359 | 1.242 | 4 |
Li3V3CrO8 (mp-769596) | 0.1233 | 0.072 | 4 |
Li3Cr3FeO8 (mp-770226) | 0.1583 | 0.808 | 4 |
Fe8O9 (mp-763787) | 0.2247 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.2034 | 0.040 | 2 |
Fe7O8 (mp-715333) | 0.1813 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.1777 | 0.050 | 2 |
Fe10O11 (mp-705555) | 0.2351 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3624 | 0.882 | 5 |
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 O |
Final Energy/Atom-7.0716 eV |
Corrected Energy-238.8254 eV
-238.8254 eV = -212.1468 eV (uncorrected energy) - 15.4420 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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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)