Final Magnetic Moment12.001 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-2.265 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density3.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O + LiVO2 + LiCrO2 + Cr |
Band Gap1.261 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 280.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 297.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 342.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 238.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 178.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 218.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 342.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 268.9 |
C (mp-66) | <1 0 0> | <1 1 0> | 103.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 178.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 93.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 268.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 218.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 218.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 249.3 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 268.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 215.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 206.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 218.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 249.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 280.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 103.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02752 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.02752 | 0.00000 | 0.00000 |
-0.15410 | -0.15410 | -0.72804 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.75996 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.12 | 0.00 | 0.00 |
0.00 | 5.12 | 0.00 |
0.00 | 0.00 | 4.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.70 | 0.00 | 0.00 |
0.00 | 12.70 | 0.00 |
0.00 | 0.00 | 11.69 |
Polycrystalline dielectric constant
εpoly∞
5.03
|
Polycrystalline dielectric constant
εpoly
12.37
|
Refractive Index n2.24 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5(NiO2)4 (mp-780518) | 0.4200 | 0.065 | 3 |
Li5(FeO2)4 (mp-780312) | 0.2628 | 0.077 | 3 |
Li5(CoO2)4 (mp-780140) | 0.1553 | 0.105 | 3 |
Li7SbO6 (mp-37436) | 0.6495 | 0.009 | 3 |
Li5Cr4O8 (mp-850237) | 0.2831 | 0.101 | 3 |
Li5Cr3NiO8 (mp-764311) | 0.1712 | 0.059 | 4 |
Li10V3Cr5O16 (mp-764096) | 0.2638 | 0.100 | 4 |
Li10V5Cr3O16 (mp-764037) | 0.1777 | 0.080 | 4 |
Li5V3CrO8 (mp-764013) | 0.2405 | 0.088 | 4 |
Li5MnCr3O8 (mp-765322) | 0.1394 | 0.063 | 4 |
Ti3N4 (mp-1080192) | 0.7213 | 0.101 | 2 |
Li10Cr3Co2Ni3O16 (mp-778771) | 0.2765 | 0.107 | 5 |
Li10Cr3Fe3(NiO8)2 (mp-775215) | 0.1979 | 0.768 | 5 |
Li10Cr2Fe3Co3O16 (mp-774310) | 0.2404 | 0.811 | 5 |
Li10Mn2V3Cr3O16 (mp-765364) | 0.2134 | 0.057 | 5 |
Li10Fe3Co3(NiO8)2 (mp-774318) | 0.2969 | 0.134 | 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-6.6078 eV |
Corrected Energy-251.3427 eV
-251.3427 eV = -224.6641 eV (uncorrected energy) - 15.4420 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)