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-1.217 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.764 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.006 | 266.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.007 | 158.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.013 | 217.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.017 | 217.0 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.026 | 296.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.027 | 86.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.032 | 206.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.035 | 217.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.039 | 206.9 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.041 | 273.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.041 | 264.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.044 | 273.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.049 | 224.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.050 | 211.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.051 | 43.4 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.054 | 273.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.059 | 264.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.073 | 130.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.082 | 211.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.084 | 211.8 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.087 | 130.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.097 | 86.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.116 | 266.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 0.130 | 205.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.134 | 347.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.134 | 347.2 |
Si (mp-149) | <1 1 1> | <1 1 0> | 0.135 | 205.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.135 | 136.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.137 | 158.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.140 | 347.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.142 | 105.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.153 | 303.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.158 | 205.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.167 | 347.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.179 | 264.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.185 | 347.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.191 | 130.2 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.197 | 217.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.198 | 264.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.201 | 53.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.201 | 260.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.201 | 136.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.210 | 205.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.212 | 347.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.223 | 130.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.229 | 264.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.235 | 303.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.237 | 103.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.241 | 130.2 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.269 | 303.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
156 | 64 | 52 | 0 | 0 | 0 |
64 | 146 | 49 | 0 | 0 | 0 |
52 | 49 | 157 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -3 | -1.8 | 0 | 0 | 0 |
-3 | 8.7 | -1.7 | 0 | 0 | 0 |
-1.8 | -1.7 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 20.9 | 0 |
0 | 0 | 0 | 0 | 0 | 18.8 |
Shear Modulus GV50 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.68 | 0.00 | 0.00 |
0.00 | 6.19 | 0.00 |
0.00 | 0.00 | 11.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.99 | 0.00 | 0.00 |
0.00 | 10.41 | 0.00 |
0.00 | 0.00 | 20.68 |
Polycrystalline dielectric constant
εpoly∞
7.98
|
Polycrystalline dielectric constant
εpoly
14.03
|
Refractive Index n2.83 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N Ca_sv V_pv |
Final Energy/Atom-6.7894 eV |
Corrected Energy-95.0516 eV
-95.0516 eV = -95.0516 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)