Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + LiGaO2 |
Band Gap1.618 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 253.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 91.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 309.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 227.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 33.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 179.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 165.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 179.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 107.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 341.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 182.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 253.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 71.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 217.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 217.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 130.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 179.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 136.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 136.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 330.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 227.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 227.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 195.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 35.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 231.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 227.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 297.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 195.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 43.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 303.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 195.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 303.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 264.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 297.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 227.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 130.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 136.8 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-1.08098 | 0.35882 | 0.41260 | 0.00117 | 0.03916 | 0.01822 |
0.00000 | -0.05075 | 0.06913 | 0.01100 | 0.02773 | 0.28696 |
0.00390 | 0.00280 | 0.01294 | 0.06701 | 0.27775 | 0.00253 |
Piezoelectric Modulus ‖eij‖max1.21232 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.54 | 0.01 | 0.01 |
0.01 | 3.57 | 0.00 |
0.01 | 0.00 | 3.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.51 | 0.12 | 0.08 |
0.12 | 7.98 | 0.05 |
0.08 | 0.05 | 7.12 |
Polycrystalline dielectric constant
εpoly∞
3.49
|
Polycrystalline dielectric constant
εpoly
7.87
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlSe2 (mp-7117) | 0.1720 | 0.000 | 3 |
LiGaO2 (mp-5854) | 0.0540 | 0.000 | 3 |
LiGaS2 (mp-3647) | 0.1660 | 0.000 | 3 |
TiZnN2 (mp-1016108) | 0.0655 | 0.000 | 3 |
LiSn2N3 (mp-1029294) | 0.1712 | 0.065 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.0185 | 0.097 | 4 |
Li4Fe3NiO8 (mp-771673) | 0.0553 | 0.538 | 4 |
Li4Fe3CoO8 (mp-771610) | 0.0830 | 0.067 | 4 |
Li4FeCo3O8 (mp-773339) | 0.0652 | 0.096 | 4 |
Li12CrGa11O24 (mp-770660) | 0.0483 | 0.039 | 4 |
MgO (mp-775808) | 0.2448 | 0.086 | 2 |
FeO (mp-781777) | 0.2177 | 0.947 | 2 |
MnO (mp-999539) | 0.2784 | 0.005 | 2 |
CdO (mp-13119) | 0.2816 | 0.007 | 2 |
CoO (mp-19128) | 0.2812 | 0.000 | 2 |
Ge (mp-1007760) | 0.3607 | 0.121 | 1 |
Si (mp-165) | 0.3625 | 0.011 | 1 |
C (mp-611426) | 0.3959 | 0.146 | 1 |
C (mp-47) | 0.3653 | 0.162 | 1 |
Ge (mp-1091415) | 0.3795 | 0.008 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ga_d O |
Final Energy/Atom-6.0046 eV |
Corrected Energy-206.5401 eV
Uncorrected energy = -192.1481 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -206.5401 eV
|
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)