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-0.744 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. |
Density11.37 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 ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.000 | 86.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.000 | 43.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.000 | 136.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.004 | 145.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.005 | 216.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.005 | 173.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.011 | 43.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.015 | 346.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.027 | 346.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.032 | 86.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.035 | 346.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.039 | 346.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.048 | 171.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.050 | 307.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.050 | 216.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.052 | 193.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.071 | 346.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.073 | 194.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.075 | 136.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.076 | 136.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.081 | 239.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.085 | 273.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.085 | 145.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.123 | 110.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.134 | 307.8 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.135 | 129.8 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.137 | 194.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.143 | 307.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.148 | 307.8 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.167 | 102.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.180 | 48.4 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.181 | 194.7 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.184 | 330.9 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.194 | 307.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.199 | 194.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.200 | 194.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.217 | 259.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.241 | 307.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.247 | 194.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.250 | 102.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.252 | 145.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.253 | 194.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.255 | 43.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.257 | 307.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.263 | 171.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.281 | 216.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.298 | 43.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.305 | 173.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.328 | 307.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.328 | 273.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
269 | 78 | 78 | 0 | 0 | 0 |
78 | 258 | 87 | 0 | 0 | 0 |
78 | 87 | 258 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 117 | 0 |
0 | 0 | 0 | 0 | 0 | 117 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1 | -1 | 0 | 0 | 0 |
-1 | 4.6 | -1.3 | 0 | 0 | 0 |
-1 | -1.3 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 8.5 | 0 |
0 | 0 | 0 | 0 | 0 | 8.5 |
Shear Modulus GV101 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR99 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH100 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2839 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.1687 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.3815 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.3192 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2549 | 0.063 | 3 |
Ta2Ni (mp-1867) | 0.0954 | 0.000 | 2 |
Th2Ga (mp-568411) | 0.0866 | 0.000 | 2 |
Al2Cu (mp-998) | 0.0250 | 0.013 | 2 |
Hf2Ge (mp-9939) | 0.0953 | 0.000 | 2 |
Zr2Si (mp-1278) | 0.1063 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Si |
Final Energy/Atom-9.1903 eV |
Corrected Energy-55.1417 eV
-55.1417 eV = -55.1417 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)