Final Magnetic Moment0.002 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-0.194 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationNLC†
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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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 323.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 111.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 359.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 294.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 228.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 294.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 359.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 277.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 228.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 214.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 163.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 326.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 138.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 231.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 359.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 359.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 359.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 196.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 326.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 163.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 359.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 228.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 46.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 294.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 277.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 32.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 228.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 228.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 138.6 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 138.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 111.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 359.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 326.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 294.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 277.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 214.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 98.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 277.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 294.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 228.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 323.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 359.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 294.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 261.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 12 | 12 | 0 | 0 | 0 |
12 | 57 | 56 | 0 | 0 | 0 |
12 | 56 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 337.5 | -328.5 | 0 | 0 | 0 |
-1.1 | -328.5 | 337.5 | 0 | 0 | 0 |
0 | 0 | 0 | 64.2 | 0 | 0 |
0 | 0 | 0 | 0 | 54.5 | 0 |
0 | 0 | 0 | 0 | 0 | 54.5 |
Shear Modulus GV19 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy24.77 |
Poisson's Ratio0.38 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d |
Final Energy/Atom-3.5909 eV |
Corrected Energy-50.2728 eV
-50.2728 eV = -50.2728 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)