Final Magnetic Moment0.001 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-1.064 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsSnBr3 + SnBr2 |
Band Gap2.463 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 222.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 157.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 297.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 222.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 297.1 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 196.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 74.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 222.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 74.3 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 157.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 222.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 148.6 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 157.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 74.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 297.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 148.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 297.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 74.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 297.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 222.8 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 148.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 297.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 196.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 74.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 297.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 222.8 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 297.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 297.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 148.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 74.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 157.5 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sn_d Br |
Final Energy/Atom-3.2019 eV |
Corrected Energy-51.2304 eV
-51.2304 eV = -51.2304 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)