Final Magnetic Moment0.017 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-0.429 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. |
Density3.54 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.001 | 141.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.001 | 157.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.004 | 78.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.023 | 362.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.036 | 63.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.045 | 189.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.057 | 220.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.070 | 63.0 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.075 | 362.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.095 | 267.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.099 | 63.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.101 | 220.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.121 | 289.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.126 | 141.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.130 | 63.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.135 | 136.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.155 | 236.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.158 | 78.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.164 | 267.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.171 | 31.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.186 | 173.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.187 | 315.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.187 | 15.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.189 | 141.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.205 | 289.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.212 | 78.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.217 | 136.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.219 | 141.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.224 | 267.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.234 | 63.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.258 | 63.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.260 | 204.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.262 | 78.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.270 | 299.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.282 | 346.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.283 | 204.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.285 | 315.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.307 | 289.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.316 | 283.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.332 | 252.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.334 | 141.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.342 | 267.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.358 | 141.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.360 | 236.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.365 | 63.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.389 | 204.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.391 | 252.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.411 | 157.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.418 | 283.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.426 | 299.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 67 | 58 | 0 | 0 | 0 |
67 | 201 | 58 | 0 | 0 | 0 |
58 | 58 | 209 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 97 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -1.6 | -1.2 | 0 | 0 | 0 |
-1.6 | 5.9 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.5 | 0 | 0 |
0 | 0 | 0 | 0 | 11.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10.3 |
Shear Modulus GV83 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMg6Mo (mp-1021305) | 0.2135 | 0.180 | 3 |
NaHfMg6 (mp-1098253) | 0.2310 | 0.152 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5107 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4791 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4246 | 0.193 | 4 |
LiGe (mp-8490) | 0.2183 | 0.006 | 2 |
Al5Mo (mp-571053) | 0.2414 | 0.040 | 2 |
ZrIn2 (mp-20800) | 0.1717 | 0.000 | 2 |
TiAl2 (mp-11809) | 0.1182 | 0.002 | 2 |
ScGa2 (mp-11413) | 0.2445 | 0.023 | 2 |
Hg (mp-975272) | 0.4524 | 0.001 | 1 |
Tl (mp-972351) | 0.4332 | 0.000 | 1 |
Hg (mp-569360) | 0.4023 | 0.001 | 1 |
Eu (mp-1057315) | 0.4564 | 0.000 | 1 |
Pr (mp-1009594) | 0.4724 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al |
Final Energy/Atom-5.5581 eV |
Corrected Energy-66.6976 eV
-66.6976 eV = -66.6976 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)