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-0.437 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. |
Density1.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.090 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.003 | 251.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.024 | 251.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.042 | 251.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.053 | 125.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.056 | 125.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.056 | 251.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.077 | 159.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.120 | 125.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.158 | 251.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.167 | 125.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.284 | 251.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.318 | 251.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.354 | 251.1 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 0.375 | 159.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
26 | 12 | 11 | 0 | 0 | 0 |
12 | 36 | 9 | 0 | 0 | 0 |
11 | 9 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
51.8 | -13.3 | -15.4 | 0 | 0 | 0 |
-13.3 | 33.8 | -5.7 | 0 | 0 | 0 |
-15.4 | -5.7 | 43.0 | 0 | 0 | 0 |
0 | 0 | 0 | 133.5 | 0 | 0 |
0 | 0 | 0 | 0 | 109.6 | 0 |
0 | 0 | 0 | 0 | 0 | 108.2 |
Shear Modulus GV9 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.24 | 0.00 | -0.00 |
0.00 | 3.80 | -0.00 |
-0.00 | -0.00 | 5.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.55 | 0.00 | -0.00 |
0.00 | 6.62 | -0.00 |
-0.00 | -0.00 | 10.53 |
Polycrystalline dielectric constant
εpoly∞
4.74
|
Polycrystalline dielectric constant
εpoly
8.90
|
Refractive Index n2.18 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P |
Final Energy/Atom-4.1288 eV |
Corrected Energy-82.5768 eV
-82.5768 eV = -82.5768 eV (uncorrected energy)
|
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)