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 OrderingNM |
Formation Energy / Atom-2.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.597 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 0.000 | 293.2 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 0.007 | 269.3 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.010 | 134.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.010 | 150.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.011 | 205.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.012 | 296.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 0.013 | 232.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.015 | 243.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.017 | 107.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.017 | 155.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.018 | 323.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.018 | 215.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.020 | 155.5 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.021 | 123.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.021 | 93.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.022 | 248.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.025 | 150.9 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.027 | 232.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.027 | 155.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.027 | 155.5 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.032 | 88.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.032 | 243.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.033 | 217.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.034 | 220.5 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.037 | 88.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.037 | 80.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.038 | 313.3 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.041 | 88.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 0.043 | 296.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.044 | 215.4 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 0.045 | 134.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.046 | 164.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.046 | 34.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.049 | 213.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.051 | 298.7 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 0.052 | 188.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.052 | 243.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.053 | 269.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 0.054 | 263.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.057 | 46.4 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.060 | 146.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.060 | 99.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.061 | 255.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.069 | 174.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.070 | 185.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.072 | 41.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 0.073 | 58.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.075 | 174.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.076 | 123.4 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 0.083 | 88.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 2 | 61 | 0 | 0 | 0 |
2 | 4 | 1 | 0 | 0 | 0 |
61 | 1 | 184 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.9 | -2.1 | 0 | 0 | 0 |
-1.9 | 272 | -1.4 | 0 | 0 | 0 |
-2.1 | -1.4 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 432.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 468.7 |
Shear Modulus GV38 GPa |
Bulk Modulus KV55 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy58.36 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.92 | 0.00 | 0.00 |
0.00 | 2.66 | 0.00 |
0.00 | 0.00 | 3.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.92 | 0.00 | 0.00 |
0.00 | 3.65 | 0.00 |
0.00 | 0.00 | 3.40 |
Polycrystalline dielectric constant
εpoly∞
3.00
|
Polycrystalline dielectric constant
εpoly
3.33
|
Refractive Index n1.73 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cl O |
Final Energy/Atom-5.8655 eV |
Corrected Energy-37.7953 eV
Uncorrected energy = -35.1933 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -37.7953 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)