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-0.403 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. |
Density11.23 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.008 | 139.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.012 | 215.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.012 | 342.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.012 | 241.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.013 | 241.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.024 | 152.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.043 | 295.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.047 | 186.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.047 | 342.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.047 | 139.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.048 | 152.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.058 | 134.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.059 | 342.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.063 | 241.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.065 | 107.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.067 | 325.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.076 | 134.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.078 | 325.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.090 | 188.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.100 | 325.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.125 | 188.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.126 | 186.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.129 | 152.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.142 | 139.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.144 | 139.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.150 | 186.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.159 | 342.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.163 | 215.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.171 | 241.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.173 | 342.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.175 | 215.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.179 | 76.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.181 | 53.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.186 | 241.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.190 | 134.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.190 | 228.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.203 | 46.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.207 | 342.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.226 | 241.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.228 | 304.0 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 0.233 | 93.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.240 | 186.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.246 | 152.0 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.254 | 190.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.261 | 215.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.265 | 107.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.269 | 295.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.281 | 342.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.289 | 325.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.293 | 325.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
429 | 120 | 120 | 0 | 0 | 0 |
120 | 429 | 120 | 0 | 0 | 0 |
120 | 120 | 429 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.7 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.7 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.7 |
Shear Modulus GV109 GPa |
Bulk Modulus KV223 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR223 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH223 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3Ir (mp-1609) | 0.0000 | 0.019 | 2 |
Ta3Sb (mp-541) | 0.0000 | 0.000 | 2 |
V3Cd (mp-568564) | 0.0000 | 0.326 | 2 |
V3Rh (mp-1578) | 0.0000 | 0.000 | 2 |
Tl3Pt (mp-1079689) | 0.0000 | 0.218 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ir |
Final Energy/Atom-10.1883 eV |
Corrected Energy-81.5060 eV
-81.5060 eV = -81.5060 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)