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-0.726 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. |
Density10.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.098 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 MauguinF43m [216] |
HallF 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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 162.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.001 | 324.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.003 | 171.8 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.003 | 210.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.003 | 171.8 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.003 | 210.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.006 | 210.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.007 | 210.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.009 | 280.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.009 | 81.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.023 | 70.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.023 | 324.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.025 | 229.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.039 | 324.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.041 | 162.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.043 | 229.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.043 | 280.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.047 | 81.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.052 | 283.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.052 | 283.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.067 | 171.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.079 | 324.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.081 | 202.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.088 | 324.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.090 | 210.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.093 | 40.5 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.094 | 210.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.096 | 57.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.097 | 70.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.099 | 280.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.106 | 283.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.107 | 70.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.116 | 81.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.116 | 202.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.121 | 280.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.140 | 162.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.147 | 280.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.147 | 280.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.149 | 229.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.162 | 229.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.167 | 243.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.179 | 229.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.182 | 324.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.187 | 324.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.223 | 171.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.226 | 210.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.237 | 171.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.240 | 210.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.273 | 171.8 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.280 | 280.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
183 | 92 | 92 | 0 | 0 | 0 |
92 | 183 | 92 | 0 | 0 | 0 |
92 | 92 | 183 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 8.2 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.9 |
Shear Modulus GV59 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH122 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.06749 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06749 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06749 |
Piezoelectric Modulus ‖eij‖max0.06749 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.46 | 0.00 | 0.00 |
0.00 | 19.46 | 0.00 |
0.00 | 0.00 | 19.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.67 | 0.00 | 0.00 |
0.00 | 23.67 | 0.00 |
0.00 | 0.00 | 23.67 |
Polycrystalline dielectric constant
εpoly∞
19.46
|
Polycrystalline dielectric constant
εpoly
23.67
|
Refractive Index n4.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuNiBi (mp-30457) | 0.0000 | 0.000 | 3 |
TmNiSb (mp-4025) | 0.0000 | 0.000 | 3 |
CdSbAu (mp-16246) | 0.0000 | 0.011 | 3 |
DyNiSb (mp-4510) | 0.0000 | 0.000 | 3 |
ThSnPt (mp-19886) | 0.0000 | 0.000 | 3 |
SiO2 (mp-10064) | 0.0000 | 1.272 | 2 |
Al2O (mp-8022) | 0.0000 | 1.765 | 2 |
CeO2 (mp-20194) | 0.0000 | 0.000 | 2 |
Cu2Se (mp-16366) | 0.0000 | 0.133 | 2 |
PrO2 (mp-1302) | 0.0000 | 0.084 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Sn_d Pd |
Final Energy/Atom-7.1017 eV |
Corrected Energy-21.3052 eV
Uncorrected energy = -21.3052 eV
Corrected energy = -21.3052 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)