Final Magnetic Moment0.007 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 / Atom0.038 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density9.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl + Sn |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 291.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 145.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 170.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 268.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 189.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 187.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 146.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 48.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 189.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 256.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 297.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 243.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 189.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 104.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 258.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 155.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 187.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 146.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 155.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 166.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 189.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 187.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 151.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 241.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 86.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 51.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 58.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 219.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 101 | 66 | 0 | 0 | 0 |
101 | 83 | 66 | 0 | 0 | 0 |
66 | 66 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | -21 | 0 | 0 |
0 | 0 | 0 | 0 | -21 | 0 |
0 | 0 | 0 | 0 | 0 | -12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-20.3 | 35.3 | -13.4 | 0 | 0 | 0 |
35.3 | -20.3 | -13.4 | 0 | 0 | 0 |
-13.4 | -13.4 | 37.6 | 0 | 0 | 0 |
0 | 0 | 0 | -46.9 | 0 | 0 |
0 | 0 | 0 | 0 | -46.9 | 0 |
0 | 0 | 0 | 0 | 0 | -81.2 |
Shear Modulus GV-11 GPa |
Bulk Modulus KV78 GPa |
Shear Modulus GR-26 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH-18 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy-2.90 |
Poisson's Ratio0.63 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.1404 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.1314 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.2222 | 0.000 | 3 |
GaFeNi2 (mp-1065359) | 0.2249 | 0.066 | 3 |
MnGaFe2 (mp-1065753) | 0.1126 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2136 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3211 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3684 | 0.193 | 4 |
Pm3Zn (mp-982373) | 0.0055 | 0.073 | 2 |
MgIn3 (mp-973308) | 0.0081 | 0.019 | 2 |
Sm3Zn (mp-978828) | 0.0081 | 0.133 | 2 |
MgAl3 (mp-1038916) | 0.0027 | 0.025 | 2 |
Li3Zn (mp-976414) | 0.0054 | 0.010 | 2 |
In (mp-85) | 0.0027 | 0.037 | 1 |
Na (mp-974920) | 0.0825 | 0.002 | 1 |
Tl (mp-151) | 0.0707 | 0.010 | 1 |
La (mp-156) | 0.1356 | 0.001 | 1 |
Sn (mp-623511) | 0.0857 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Sn_d |
Final Energy/Atom-3.1385 eV |
Corrected Energy-6.2770 eV
-6.2770 eV = -6.2770 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)