Final Magnetic Moment0.004 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-0.487 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. |
Density5.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.990 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.
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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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 63.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.000 | 270.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 159.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.002 | 180.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.003 | 165.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.003 | 287.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.003 | 31.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.003 | 287.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.010 | 63.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.011 | 63.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.011 | 270.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.013 | 135.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.013 | 95.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.014 | 221.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.014 | 316.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.017 | 221.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.023 | 165.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.032 | 90.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.032 | 63.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.033 | 221.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.036 | 165.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.037 | 223.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.037 | 159.6 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.040 | 316.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.042 | 221.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.044 | 159.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.046 | 221.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.047 | 287.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.048 | 221.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.049 | 180.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.051 | 270.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.058 | 287.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.061 | 255.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.061 | 223.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.063 | 55.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.064 | 45.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.067 | 31.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.071 | 159.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.079 | 191.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.081 | 270.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.084 | 316.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.090 | 255.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.094 | 255.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.094 | 45.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.096 | 331.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.099 | 31.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.110 | 319.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.111 | 255.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.113 | 95.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.115 | 159.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
71 | 18 | 18 | 0 | 0 | 0 |
18 | 71 | 18 | 0 | 0 | 0 |
18 | 18 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | -3.2 | -3.2 | 0 | 0 | 0 |
-3.2 | 15.7 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 15.7 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Shear Modulus GV21 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.16233 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16233 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16233 |
Piezoelectric Modulus ‖eij‖max0.16233 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.21 | 0.00 | 0.00 |
0.00 | 8.21 | 0.00 |
0.00 | 0.00 | 8.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.95 | 0.00 | 0.00 |
0.00 | 8.95 | 0.00 |
0.00 | 0.00 | 8.95 |
Polycrystalline dielectric constant
εpoly∞
8.21
|
Polycrystalline dielectric constant
εpoly
8.95
|
Refractive Index n2.86 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Cu_pv Se |
Final Energy/Atom-4.9079 eV |
Corrected Energy-41.1511 eV
Uncorrected energy = -39.2631 eV
Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV
Corrected energy = -41.1511 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)