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-0.312 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. |
Density10.69 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.000 | 287.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.001 | 165.9 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.002 | 287.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.002 | 165.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.005 | 175.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.010 | 165.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.010 | 175.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.023 | 82.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.028 | 117.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.031 | 165.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.031 | 287.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.042 | 175.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.053 | 207.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.068 | 207.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.074 | 143.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.078 | 248.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.087 | 175.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.094 | 331.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.099 | 287.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.110 | 207.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.116 | 175.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.116 | 175.9 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.116 | 175.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.117 | 165.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.133 | 331.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.134 | 287.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.134 | 331.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.149 | 71.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.159 | 71.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.160 | 41.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.161 | 58.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.163 | 290.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.232 | 82.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.235 | 175.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.244 | 165.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.246 | 234.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.264 | 175.9 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.280 | 290.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.295 | 234.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.299 | 71.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.301 | 165.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.307 | 331.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.313 | 234.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.317 | 215.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.348 | 175.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.355 | 82.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.359 | 287.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.365 | 293.2 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.372 | 215.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.377 | 207.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
164 | 83 | 83 | 0 | 0 | 0 |
83 | 164 | 83 | 0 | 0 | 0 |
83 | 83 | 164 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 9.3 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 30.2 | 0 | 0 |
0 | 0 | 0 | 0 | 30.2 | 0 |
0 | 0 | 0 | 0 | 0 | 30.2 |
Shear Modulus GV36 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeGeAu (mp-20275) | 0.0000 | 0.110 | 3 |
ErBiPt (mp-30454) | 0.0000 | 0.000 | 3 |
ErSbPt (mp-16329) | 0.0000 | 0.000 | 3 |
HoSbPt (mp-16376) | 0.0000 | 0.000 | 3 |
ScSnPt (mp-12603) | 0.0000 | 0.587 | 3 |
K2O (mp-971) | 0.0000 | 0.000 | 2 |
LaH2 (mp-24153) | 0.0000 | 0.000 | 2 |
NpH2 (mp-24285) | 0.0000 | 0.058 | 2 |
BaF2 (mp-1029) | 0.0000 | 0.000 | 2 |
AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ir |
Final Energy/Atom-5.9196 eV |
Corrected Energy-17.7588 eV
Uncorrected energy = -17.7588 eV
Corrected energy = -17.7588 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)