Final Magnetic Moment0.004 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-0.277 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density12.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnIr + Sn2Ir |
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 MauguinI4mm [107] |
HallI 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.012 | 150.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.023 | 282.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.049 | 150.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.050 | 150.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.057 | 150.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.059 | 301.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.066 | 227.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.067 | 282.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.073 | 282.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.076 | 150.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.114 | 150.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.127 | 340.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.148 | 301.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.154 | 170.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.166 | 282.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.169 | 170.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.171 | 241.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.197 | 282.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.224 | 301.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.242 | 75.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.256 | 170.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.256 | 340.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.271 | 301.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.278 | 75.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.280 | 94.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.284 | 340.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.288 | 284.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.293 | 340.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.335 | 301.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.350 | 160.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.358 | 170.4 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.364 | 241.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.387 | 75.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.400 | 241.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.446 | 340.9 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.447 | 282.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.448 | 282.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.448 | 340.9 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.456 | 284.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.460 | 340.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.464 | 340.9 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.467 | 80.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.491 | 282.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.504 | 282.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.507 | 225.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.509 | 282.9 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.528 | 220.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.529 | 80.3 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.537 | 282.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.553 | 284.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
217 | 85 | 85 | 0 | 0 | 0 |
85 | 217 | 114 | 0 | 0 | 0 |
85 | 114 | 217 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 6.7 | -3 | 0 | 0 | 0 |
-1.5 | -3 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 21.7 | 0 |
0 | 0 | 0 | 0 | 0 | 21.7 |
Shear Modulus GV60 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR135 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ir |
Final Energy/Atom-6.2886 eV |
Corrected Energy-75.4633 eV
-75.4633 eV = -75.4633 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)