Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.341 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinImma [74] |
Hall-I 2b 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.001 | 191.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.001 | 43.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.001 | 131.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.002 | 262.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.003 | 110.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.003 | 43.7 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 0.012 | 228.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.013 | 221.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.013 | 184.5 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.014 | 184.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.016 | 110.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.021 | 286.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.029 | 306.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.030 | 184.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.031 | 87.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.034 | 318.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 0.035 | 131.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.040 | 262.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.040 | 87.5 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 0.044 | 131.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.044 | 154.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.045 | 87.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.046 | 286.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.047 | 318.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.049 | 318.8 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.051 | 255.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.052 | 184.5 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.052 | 221.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.053 | 43.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.057 | 318.8 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 0.057 | 228.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.061 | 332.1 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.062 | 77.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.062 | 184.5 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.062 | 309.3 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.064 | 43.7 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.065 | 77.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.065 | 110.7 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.067 | 77.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.068 | 232.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.068 | 309.3 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.075 | 77.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.077 | 171.7 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.078 | 77.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.081 | 77.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.081 | 110.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.082 | 87.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.083 | 87.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.083 | 295.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.086 | 309.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 30 | 20 | 0 | 0 | -0 |
30 | 72 | 27 | 0 | 0 | -0 |
20 | 27 | 82 | 0 | 0 | -0 |
0 | 0 | 0 | 22 | -0 | 0 |
0 | 0 | 0 | -0 | 14 | 0 |
-0 | -0 | -0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
48.8 | -17.9 | -5.9 | 0 | 0 | 0 |
-17.9 | 22.4 | -3 | 0 | 0 | 0 |
-5.9 | -3 | 14.5 | 0 | 0 | 0 |
0 | 0 | 0 | 44.7 | 0 | 0 |
0 | 0 | 0 | 0 | 73.8 | 0 |
0 | 0 | 0 | 0 | 0 | 85.9 |
Shear Modulus GV17 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH34 GPa |
Elastic Anisotropy1.23 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaAu2 (mp-443) | 0.3181 | 0.000 | 2 |
CeCu2 (mp-2801) | 0.2866 | 0.000 | 2 |
YCu2 (mp-2698) | 0.3660 | 0.000 | 2 |
TbCu2 (mp-1527) | 0.3499 | 0.000 | 2 |
PrAu2 (mp-30415) | 0.2384 | 0.000 | 2 |
HoSnPd (mp-11764) | 0.3811 | 0.000 | 3 |
ErNiSn (mp-622620) | 0.3842 | 0.000 | 3 |
ScNiSn (mp-5186) | 0.4039 | 0.000 | 3 |
TbSnPd (mp-21401) | 0.4005 | 0.000 | 3 |
DySnPd (mp-30618) | 0.3804 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points84 |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cd |
Final Energy/Atom-1.6173 eV |
Corrected Energy-9.7038 eV
-9.7038 eV = -9.7038 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)