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-0.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density6.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdO + O2 |
Band Gap1.281 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 330.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.001 | 202.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.001 | 146.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.002 | 50.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.004 | 146.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.004 | 123.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.006 | 262.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.007 | 123.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.008 | 123.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.009 | 202.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.009 | 165.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.013 | 146.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.018 | 262.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.019 | 262.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.019 | 151.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.023 | 303.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.023 | 202.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.023 | 165.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.025 | 202.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.026 | 165.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.026 | 116.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.028 | 146.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.029 | 204.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.032 | 29.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.037 | 202.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.038 | 165.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.044 | 289.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.046 | 204.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.051 | 151.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.052 | 151.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.053 | 321.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.054 | 262.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.057 | 146.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.065 | 175.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.067 | 233.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.072 | 151.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.072 | 123.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.074 | 165.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.075 | 165.2 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.078 | 165.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.081 | 146.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.082 | 146.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.082 | 82.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.084 | 58.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.086 | 202.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.087 | 165.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.087 | 101.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.096 | 262.9 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.102 | 165.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.104 | 82.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 77 | 77 | 0 | 0 | 0 |
77 | 155 | 77 | 0 | 0 | 0 |
77 | 77 | 155 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 9.5 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 9.5 | 0 | 0 | 0 |
0 | 0 | 0 | 28.9 | 0 | 0 |
0 | 0 | 0 | 0 | 28.9 | 0 |
0 | 0 | 0 | 0 | 0 | 28.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.34 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.46 | 0.00 | 0.00 |
0.00 | 4.46 | 0.00 |
0.00 | 0.00 | 4.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.16 | 0.00 | 0.00 |
0.00 | 10.16 | 0.00 |
0.00 | 0.00 | 10.16 |
Polycrystalline dielectric constant
εpoly∞
4.46
|
Polycrystalline dielectric constant
εpoly
10.16
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(HO2)2 (mp-30243) | 0.5766 | 0.017 | 3 |
Mg3H4O5 (mp-30245) | 0.4962 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.5123 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.5339 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.5535 | 0.000 | 3 |
MgO2 (mp-2589) | 0.1873 | 0.019 | 2 |
NaO2 (mp-614) | 0.1895 | 0.021 | 2 |
CrN2 (mp-1014993) | 0.0440 | 0.289 | 2 |
PtN2 (mp-1095618) | 0.0745 | 0.199 | 2 |
ZnO2 (mp-8484) | 0.1535 | 0.140 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd O |
Final Energy/Atom-4.1498 eV |
Corrected Energy-53.5278 eV
-53.5278 eV = -49.7980 eV (uncorrected energy) - 3.7298 eV (MP Anion Correction)
|
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)