Final Magnetic Moment0.001 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-0.937 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.208 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 MauguinP43m [215] |
HallP 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 124.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.000 | 263.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 124.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.001 | 146.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.002 | 146.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.002 | 331.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.003 | 263.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.003 | 152.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.005 | 203.0 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.005 | 203.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.005 | 165.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.006 | 117.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.008 | 50.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.011 | 146.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.013 | 124.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.016 | 152.2 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.016 | 203.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.016 | 152.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.016 | 165.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.018 | 263.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.027 | 263.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.028 | 304.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.028 | 203.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.029 | 165.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.031 | 203.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.032 | 165.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.033 | 124.3 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.033 | 290.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.036 | 146.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.039 | 29.3 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.040 | 203.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.041 | 165.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.044 | 205.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.046 | 234.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.049 | 146.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.051 | 263.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.051 | 203.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.052 | 82.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.052 | 50.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.058 | 322.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.060 | 205.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.062 | 175.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.067 | 152.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.076 | 152.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.081 | 248.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.081 | 146.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.082 | 146.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.082 | 58.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.083 | 124.3 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.083 | 165.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 15 | 15 | 0 | 0 | 0 |
15 | 88 | 15 | 0 | 0 | 0 |
15 | 15 | 88 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 12 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 12 | 0 | 0 | 0 |
0 | 0 | 0 | 50.6 | 0 | 0 |
0 | 0 | 0 | 0 | 50.6 | 0 |
0 | 0 | 0 | 0 | 0 | 50.6 |
Shear Modulus GV26 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.10793 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10793 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10793 |
Piezoelectric Modulus ‖eij‖max0.10793 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.19 | 0.00 | 0.00 |
0.00 | 7.19 | 0.00 |
0.00 | 0.00 | 7.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.64 | 0.00 | 0.00 |
0.00 | 7.64 | 0.00 |
0.00 | 0.00 | 7.64 |
Polycrystalline dielectric constant
εpoly∞
7.19
|
Polycrystalline dielectric constant
εpoly
7.64
|
Refractive Index n2.68 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Cu_pv S |
Final Energy/Atom-5.3460 eV |
Corrected Energy-44.7801 eV
Uncorrected energy = -42.7681 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -44.7801 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)