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-0.348 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.588 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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] |
---|---|---|---|---|
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 0.002 | 135.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.004 | 150.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.005 | 180.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.010 | 316.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.017 | 225.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.020 | 225.3 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.021 | 316.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 0.022 | 270.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.027 | 231.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.033 | 60.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.036 | 90.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.039 | 150.2 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.043 | 60.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 0.045 | 225.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.046 | 267.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.046 | 300.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.048 | 316.1 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.051 | 180.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.051 | 316.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.051 | 300.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.055 | 316.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.056 | 135.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.057 | 77.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.058 | 75.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 0.058 | 270.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.067 | 150.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.069 | 180.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.069 | 180.0 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.073 | 225.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.074 | 316.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.075 | 225.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.076 | 180.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 1> | 0.076 | 267.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.076 | 195.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.077 | 316.1 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.077 | 316.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 0.079 | 267.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.080 | 225.8 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.080 | 300.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.081 | 180.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.082 | 60.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.082 | 225.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 0.082 | 135.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.096 | 75.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.098 | 154.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.098 | 299.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.099 | 225.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 0.099 | 267.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.102 | 240.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.102 | 180.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
40 | 10 | 21 | 0 | 0 | 0 |
10 | 44 | 7 | 0 | 0 | 0 |
21 | 7 | 31 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.1 | -4.6 | -26.3 | 0 | 0 | 0 |
-4.6 | 24 | -2.4 | 0 | 0 | 0 |
-26.3 | -2.4 | 50.6 | 0 | 0 | 0 |
0 | 0 | 0 | 135.3 | 0 | 0 |
0 | 0 | 0 | 0 | 45.8 | 0 |
0 | 0 | 0 | 0 | 0 | 272.6 |
Shear Modulus GV12 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy2.66 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.71 | -0.00 | 0.00 |
-0.00 | 5.29 | 0.00 |
0.00 | 0.00 | 8.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.71 | -0.00 | 0.00 |
-0.00 | 9.36 | 0.00 |
0.00 | 0.00 | 15.06 |
Polycrystalline dielectric constant
εpoly∞
6.90
|
Polycrystalline dielectric constant
εpoly
12.71
|
Refractive Index n2.63 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv As |
Final Energy/Atom-3.0926 eV |
Corrected Energy-24.7410 eV
Uncorrected energy = -24.7410 eV
Corrected energy = -24.7410 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)