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-2.457 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2WO4 + Cr2WO6 + LiNbO3 |
Band Gap1.846 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 170.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 194.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 200.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 255.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 250.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 325.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 329.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 156.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.1 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 93.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 139.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 312.3 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 273.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 273.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 206.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 227.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 195.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 312.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 46.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 150.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 150.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 123.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 259.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.0 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 200.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 113.6 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 311.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 200.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 28.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 100.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 85.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 227.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 195.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 279.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 250.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 195.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 198.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 227.1 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 206.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 85.2 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 234.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 247.4 |
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) |
|||||
---|---|---|---|---|---|
0.06099 | -0.15703 | 0.00308 | -0.08956 | 0.02117 | -2.53094 |
-1.02667 | -1.73702 | 0.98281 | 0.64532 | -0.08921 | -0.16829 |
-1.08214 | -0.18745 | 2.39268 | -0.30504 | -0.15980 | -0.03022 |
Piezoelectric Modulus ‖eij‖max3.16446 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
9.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.49 | 0.04 | -0.04 |
0.04 | 5.67 | -0.17 |
-0.04 | -0.17 | 5.58 |
Dielectric Tensor εij (total) |
||
---|---|---|
34.64 | 2.33 | 0.21 |
2.33 | 32.62 | -0.99 |
0.21 | -0.99 | 34.64 |
Polycrystalline dielectric constant
εpoly∞
5.58
|
Polycrystalline dielectric constant
εpoly
33.97
|
Refractive Index n2.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta2Zn4O9 (mp-778795) | 0.4044 | 0.101 | 3 |
TiGa2O5 (mp-752733) | 0.4294 | 0.077 | 3 |
Li2FeF4 (mp-777471) | 0.3107 | 0.414 | 3 |
Li2FeF5 (mp-776886) | 0.3935 | 0.031 | 3 |
Li2Fe3F8 (mp-776754) | 0.4174 | 0.026 | 3 |
Li4Cr(WO4)3 (mp-778824) | 0.2100 | 0.033 | 4 |
Li4Fe(TeO4)3 (mp-777889) | 0.2237 | 0.070 | 4 |
Li4V4(OF3)3 (mp-765901) | 0.3038 | 0.101 | 4 |
Li4Fe(WO4)3 (mp-777225) | 0.2358 | 0.192 | 4 |
Li4Mn(TeO4)3 (mp-771794) | 0.3355 | 0.065 | 4 |
V4O7 (mp-567080) | 0.4271 | 0.020 | 2 |
V3O5 (mp-714911) | 0.4235 | 0.003 | 2 |
V3O5 (mp-622497) | 0.4244 | 0.004 | 2 |
Ti4O7 (mp-12205) | 0.4238 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.4250 | 0.005 | 2 |
Li4MnNb2WO12 (mp-771475) | 0.1820 | 0.046 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.1848 | 0.109 | 5 |
Li4NbFe(WO6)2 (mp-850102) | 0.1545 | 0.019 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.1694 | 0.075 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.1814 | 0.033 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Cr_pv W_pv O |
Final Energy/Atom-7.1340 eV |
Corrected Energy-323.6467 eV
-323.6467 eV = -285.3617 eV (uncorrected energy) - 21.4300 eV (MP Advanced Correction) - 16.8550 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)