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 / Atom-0.422 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. |
Density6.18 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 292.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 292.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 208.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 333.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 292.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 208.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 208.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 125.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 208.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 292.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 166.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 166.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 333.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 166.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 333.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 292.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 292.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 166.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 125.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 125.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 125.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 292.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 208.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 292.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 208.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 166.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 292.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 166.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 208.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 208.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 208.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 292.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 333.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 125.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 292.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 125.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 292.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 292.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrFeCoNi (mp-1096923) | 0.7478 | 0.193 | 4 |
HoGa3 (mp-973850) | 0.3195 | 0.012 | 2 |
BaPb3 (mp-21446) | 0.3236 | 0.000 | 2 |
TbAl3 (mp-369) | 0.3148 | 0.003 | 2 |
YAl3 (mp-2451) | 0.3142 | 0.004 | 2 |
Mg2Ti (mp-1094386) | 0.3188 | 0.124 | 2 |
Hg (mp-569360) | 0.7219 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Sn_d |
Final Energy/Atom-3.8390 eV |
Corrected Energy-61.4233 eV
-61.4233 eV = -61.4233 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)