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 / Atom0.481 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.481 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. |
Density1.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe + Sn |
Band Gap0.609 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 313.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 286.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 329.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 197.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 280.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 346.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 197.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 280.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 329.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 329.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 164.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 247.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 263.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 329.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 164.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 274.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 313.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 164.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 219.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 95.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 172.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 148.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 263.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 11 | 0 | 0 | 0 | 0 |
11 | 29 | 0 | -0 | 0 | 0 |
0 | 0 | 1 | 0 | 0 | 0 |
0 | -0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.8 | -14.5 | -5 | -19.6 | 0 | 0 |
-14.5 | 39.8 | -5 | 19.6 | 0 | 0 |
-5 | -5 | 1898.2 | 0 | 0 | 0 |
-19.6 | 19.6 | 0 | 11920.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11920.8 | -39.2 |
0 | 0 | 0 | 0 | -39.2 | 108.5 |
Shear Modulus GV5 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy145.98 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuS (mp-1096941) | 0.4559 | 0.293 | 2 |
N2 (mp-999498) | 0.5842 | 0.000 | 1 |
Ge (mp-1067619) | 0.2802 | 0.471 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ge_d |
Final Energy/Atom-3.8243 eV |
Corrected Energy-7.6486 eV
-7.6486 eV = -7.6486 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)