Final Magnetic Moment2.000 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-2.423 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiVO2 |
Band Gap0.761 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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group222 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 279.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 108.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 296.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 291.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 82.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 199.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 291.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 205.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 181.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 181.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 296.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 279.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 145.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 109.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 291.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.7 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 205.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 199.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 154.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 159.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 254.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 254.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 109.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 327.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 291.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 216.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 279.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 279.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 131.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 280.2 |
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 | -0.11348 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.11348 | 0.00000 | 0.00000 |
1.58390 | -1.58390 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max2.23997 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.30 | 0.00 | 0.00 |
0.00 | 5.30 | -0.00 |
0.00 | -0.00 | 4.74 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.61 | -0.00 | -0.00 |
-0.00 | 14.61 | 0.00 |
-0.00 | 0.00 | 53.06 |
Polycrystalline dielectric constant
εpoly∞
5.11
|
Polycrystalline dielectric constant
εpoly
27.43
|
Refractive Index n2.26 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuAgS2 (mp-676410) | 0.1762 | 0.013 | 3 |
LiCrO2 (mp-762454) | 0.1249 | 0.038 | 3 |
NaYbO2 (mp-756878) | 0.2176 | 0.098 | 3 |
Ca2NF (mp-33588) | 0.2081 | 0.030 | 3 |
LiScO2 (mp-5840) | 0.1266 | 0.000 | 3 |
Li2CrFeO4 (mp-771605) | 0.1042 | 1.035 | 4 |
Li2MnCrO4 (mp-773308) | 0.1409 | 0.035 | 4 |
Li2CrCoO4 (mp-770000) | 0.0959 | 0.087 | 4 |
Li2CoSnO4 (mp-776996) | 0.1384 | 0.027 | 4 |
Li2CoNiO4 (mp-761608) | 0.1447 | 0.088 | 4 |
Te2Au (mp-1662) | 0.7206 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4748 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.6587 | 0.009 | 2 |
BaO (mp-776658) | 0.7343 | 0.019 | 2 |
Te2Au (mp-567525) | 0.6877 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7498 | 0.139 | 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-6.9027 eV |
Corrected Energy-123.4515 eV
-123.4515 eV = -110.4432 eV (uncorrected energy) - 7.3900 eV (MP Advanced Correction) - 5.6183 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)