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-0.395 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. |
Density17.87 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <0 0 1> | 0.010 | 139.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.012 | 240.7 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.022 | 120.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.038 | 55.8 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.061 | 331.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.076 | 297.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.079 | 251.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.087 | 139.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.092 | 111.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.099 | 180.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.111 | 50.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.118 | 362.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.129 | 203.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 1> | 0.132 | 331.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.134 | 254.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.163 | 127.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 0.191 | 331.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 1> | 0.201 | 331.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.230 | 279.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.236 | 27.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.239 | 307.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.249 | 203.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.254 | 111.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.263 | 127.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.267 | 203.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 1> | 0.269 | 331.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.307 | 127.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.315 | 223.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.316 | 331.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.317 | 297.8 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.320 | 50.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.324 | 152.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.363 | 42.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.370 | 223.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.384 | 195.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.415 | 139.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.421 | 152.7 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.424 | 265.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 0.430 | 132.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.433 | 307.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.436 | 223.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.436 | 255.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.437 | 127.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.439 | 195.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.464 | 240.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.478 | 223.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.482 | 180.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.484 | 127.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.487 | 111.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.497 | 254.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
453 | 205 | 220 | 0 | 0 | 0 |
205 | 453 | 220 | 0 | 0 | 0 |
220 | 220 | 498 | 0 | 0 | 0 |
0 | 0 | 0 | 103 | 0 | 0 |
0 | 0 | 0 | 0 | 103 | 0 |
0 | 0 | 0 | 0 | 0 | 143 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.9 | -1 | 0 | 0 | 0 |
-0.9 | 3.1 | -1 | 0 | 0 | 0 |
-1 | -1 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 9.7 | 0 | 0 |
0 | 0 | 0 | 0 | 9.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Shear Modulus GV120 GPa |
Bulk Modulus KV300 GPa |
Shear Modulus GR118 GPa |
Bulk Modulus KR298 GPa |
Shear Modulus GVRH119 GPa |
Bulk Modulus KVRH299 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsK2Pt (mp-1078821) | 0.5668 | 0.158 | 3 |
K2RbPt (mp-1079567) | 0.4750 | 0.162 | 3 |
GePt3 (mp-16315) | 0.6423 | 0.000 | 2 |
K3Mn (mp-1078656) | 0.3181 | 0.653 | 2 |
SiPt3 (mp-1079269) | 0.4433 | 0.082 | 2 |
AsPd5 (mp-2512) | 0.7496 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ir |
Final Energy/Atom-8.3796 eV |
Corrected Energy-67.0364 eV
-67.0364 eV = -67.0364 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)