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-0.714 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. |
Density14.62 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.015 | 63.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.022 | 63.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.025 | 79.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.027 | 229.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.037 | 158.6 |
SiC (mp-8062) | <1 1 0> | <1 1 1> | 0.052 | 298.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.058 | 142.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.058 | 63.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.060 | 71.6 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.062 | 229.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.069 | 167.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.070 | 71.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.071 | 101.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.074 | 310.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.074 | 101.2 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 0.077 | 335.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.084 | 315.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.088 | 262.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.110 | 229.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.111 | 134.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.114 | 15.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.131 | 95.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 0.131 | 229.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.160 | 229.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.163 | 63.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.171 | 229.1 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 0.174 | 260.9 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.176 | 229.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.178 | 71.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.179 | 174.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.188 | 315.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.195 | 168.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.205 | 101.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.205 | 253.8 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 0.210 | 260.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.220 | 262.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.222 | 206.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.225 | 343.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.240 | 143.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.249 | 262.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.254 | 229.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.281 | 202.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.296 | 286.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.297 | 200.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.298 | 335.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.299 | 149.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.304 | 119.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.331 | 285.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.333 | 298.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.336 | 158.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
291 | 201 | 154 | 0 | 0 | 0 |
201 | 291 | 154 | 0 | 0 | 0 |
154 | 154 | 251 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -3.9 | -2.0 | -0.0 | 0.0 | 0.0 |
-3.9 | 7.2 | -2.0 | 0.0 | -0.0 | -0.0 |
-2.0 | -2.0 | 6.5 | 0.0 | -0.0 | -0.0 |
-0.0 | 0.0 | 0.0 | 17.8 | -0.0 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | 17.8 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | -0.0 | 7.2 |
Shear Modulus GV72 GPa |
Bulk Modulus KV206 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH203 GPa |
Elastic Anisotropy0.85 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnAs (mp-907750) | 0.2678 | 0.179 | 3 |
HoPaO4 (mp-675893) | 0.0748 | 1.184 | 3 |
ErPaO4 (mp-675871) | 0.1682 | 1.167 | 3 |
TmPaO4 (mp-675106) | 0.1625 | 1.163 | 3 |
LiMnSb (mp-1018786) | 0.2319 | 0.187 | 3 |
Al2Cu (mp-985806) | 0.2804 | 0.000 | 2 |
Rb2Pd (mp-1062711) | 0.3096 | 0.099 | 2 |
Mg2Ni (mp-1077177) | 0.3065 | 0.279 | 2 |
CeSe2 (mp-1080251) | 0.3113 | 0.011 | 2 |
CeSe2 (mp-1080348) | 0.2949 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Pt |
Final Energy/Atom-6.5694 eV |
Corrected Energy-19.7083 eV
-19.7083 eV = -19.7083 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)