Final Magnetic Moment0.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.259 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.440 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiS2 |
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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
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) | <0 0 1> | <0 0 1> | 228.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 160.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 330.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 274.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 208.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 208.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 280.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 198.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 228.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 241.2 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 208.2 |
Al (mp-134) | <1 1 0> | <1 1 1> | 208.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 330.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 330.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 45.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 187.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 160.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 320.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 320.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 93.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 228.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 160.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 280.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 264.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 132.3 |
GaP (mp-2490) | <1 1 1> | <1 0 1> | 160.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 182.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 241.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 264.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 274.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 208.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 182.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 228.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 228.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 241.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 241.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 198.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 280.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 45.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 187.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 228.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 182.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 241.2 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 241.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
12 | 4 | 6 | 0 | 0 | 0 |
4 | 12 | 6 | 0 | 0 | 0 |
6 | 6 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | -1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
180.9 | 63.5 | -219.8 | 0 | 0 | 0 |
63.5 | 180.8 | -219.8 | 0 | 0 | 0 |
-219.8 | -219.8 | 535.2 | 0 | 0 | 0 |
0 | 0 | 0 | 1249.9 | 0 | 0 |
0 | 0 | 0 | 0 | 1250.2 | 0 |
0 | 0 | 0 | 0 | 0 | -963.5 |
Shear Modulus GV1 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy-1.39 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2B2S7 (mp-4351) | 0.6667 | 0.000 | 3 |
GaPS4 (mp-30979) | 0.6039 | 0.000 | 3 |
GaCuI4 (mp-29403) | 0.5654 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.6546 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.6402 | 0.000 | 3 |
SnS2 (mvc-7051) | 0.2701 | 0.065 | 2 |
SiS2 (mp-7583) | 0.3743 | 0.052 | 2 |
GeSe2 (mp-10074) | 0.1894 | 0.000 | 2 |
GeS2 (mp-7582) | 0.2798 | 0.014 | 2 |
CeSe2 (mp-1080260) | 0.3173 | 0.507 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi S |
Final Energy/Atom-3.8707 eV |
Corrected Energy-25.8782 eV
-25.8782 eV = -23.2244 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)