Final Magnetic Moment45.008 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-2.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li2SiO3 + Cr2O3 |
Band Gap1.639 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 261.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 326.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 287.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 215.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 287.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 287.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 143.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 326.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 326.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 215.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 326.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 326.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 326.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 287.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 65.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 326.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 287.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 326.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 287.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 97.1 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 202.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 202.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 196.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 143.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 65.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 326.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 287.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 130.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 97.1 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 215.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 326.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 291.2 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 291.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 287.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 287.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 326.8 |
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 |
---|---|---|---|
Li4Mn5O10 (mp-763777) | 0.4540 | 0.052 | 3 |
Li9Mn10O20 (mp-780186) | 0.4206 | 0.039 | 3 |
Li6Mn5O12 (mp-764759) | 0.4152 | 0.046 | 3 |
Li6V5O12 (mp-764771) | 0.3000 | 0.047 | 3 |
Li6Fe5O12 (mp-780188) | 0.3322 | 0.199 | 3 |
Li4Fe3(NiO5)2 (mp-762764) | 0.4238 | 0.297 | 4 |
Li7V4O11F (mp-764844) | 0.4185 | 0.133 | 4 |
Li4Cu2Ni5O12 (mp-850174) | 0.3655 | 0.082 | 4 |
Li4V3Cr2O10 (mp-780925) | 0.4147 | 0.075 | 4 |
Li4Mn5(CuO6)2 (mp-849516) | 0.3856 | 0.195 | 4 |
Ni5O6 (mp-782702) | 0.7233 | 0.041 | 2 |
Fe10O11 (mp-764330) | 0.7249 | 0.057 | 2 |
Fe17O18 (mp-705424) | 0.6898 | 0.041 | 2 |
Fe15O16 (mp-705551) | 0.5187 | 0.077 | 2 |
Ni5Cl6 (mp-1094110) | 0.6670 | 0.120 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-6.9181 eV |
Corrected Energy-488.5078 eV
-488.5078 eV = -435.8395 eV (uncorrected energy) - 30.1950 eV (MP Advanced Correction) - 22.4733 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)