Final Magnetic Moment0.001 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-0.777 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. |
Density5.97 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.000 | 43.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.003 | 43.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.010 | 43.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.011 | 176.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.035 | 247.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.043 | 351.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.048 | 247.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.052 | 307.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.052 | 307.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.071 | 318.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.079 | 351.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.084 | 87.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.089 | 175.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.099 | 176.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.107 | 219.6 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.110 | 99.9 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.112 | 99.9 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.115 | 149.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.115 | 351.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.116 | 351.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.117 | 50.0 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.121 | 50.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.123 | 169.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.135 | 35.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.139 | 307.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.144 | 318.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 0.148 | 249.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.150 | 199.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.152 | 219.6 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.153 | 169.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.156 | 249.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.174 | 351.4 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.177 | 318.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.183 | 318.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.185 | 219.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.185 | 247.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.195 | 43.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.197 | 87.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.216 | 149.9 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.232 | 199.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.237 | 99.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.276 | 175.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.280 | 281.8 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.284 | 338.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.291 | 133.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.292 | 70.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.293 | 149.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.302 | 282.7 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.303 | 281.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.303 | 353.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
235 | 75 | 75 | 0 | 0 | 0 |
75 | 224 | 76 | 0 | 0 | 0 |
75 | 76 | 224 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 105 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 5.4 | -1.4 | 0 | 0 | 0 |
-1.3 | -1.4 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.5 |
Shear Modulus GV88 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH87 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2014 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.1564 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.3042 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2787 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.1848 | 0.063 | 3 |
Tl2Pt (mp-571160) | 0.0914 | 0.006 | 2 |
Mn2B (mp-20318) | 0.0416 | 0.000 | 2 |
Al2Cu (mp-998) | 0.0886 | 0.013 | 2 |
Pb2Au (mp-22795) | 0.0500 | 0.000 | 2 |
Th2Au (mp-1629) | 0.0607 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Si |
Final Energy/Atom-8.2835 eV |
Corrected Energy-49.7010 eV
-49.7010 eV = -49.7010 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)