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-0.949 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsSnI3 |
Band Gap0.610 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 110.6 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 136.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 110.6 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 135.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 175.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 136.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 224.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 135.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 135.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 221.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 221.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 232.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 221.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 309.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 135.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 112.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 232.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 221.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 232.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 309.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 309.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 309.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 309.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 155.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 110.6 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 135.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 232.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 155.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 309.9 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 221.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 135.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 309.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 224.7 |
Au (mp-81) | <1 0 0> | <1 1 0> | 157.6 |
Au (mp-81) | <1 1 0> | <0 1 0> | 221.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 77.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 110.6 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 135.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 232.4 |
C (mp-48) | <1 1 0> | <0 1 1> | 135.0 |
C (mp-48) | <1 1 1> | <0 1 1> | 135.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 135.0 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 155.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 232.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 157.6 |
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 |
---|---|---|---|
BaPbO3 (mp-20461) | 0.5119 | 0.000 | 3 |
CsPbCl3 (mp-675524) | 0.5276 | 0.002 | 3 |
EuNbO3 (mp-1078341) | 0.5212 | 0.000 | 3 |
CeAlO3 (mp-19843) | 0.4804 | 0.001 | 3 |
Ca3GeO (mp-17193) | 0.5098 | 0.000 | 3 |
Ba2TbBiO6 (mp-552191) | 0.4810 | 0.000 | 4 |
CoPb2WO6 (mp-24859) | 0.4666 | 0.029 | 4 |
Sr2ScIrO6 (mp-10301) | 0.4677 | 0.000 | 4 |
CoTe(PbO3)2 (mp-1079450) | 0.4419 | 0.042 | 4 |
Sr2CrSbO6 (mp-1084823) | 0.4505 | 0.000 | 4 |
Sr7PrFe4(MoO6)4 (mp-698609) | 0.5265 | 0.007 | 5 |
Sr3La9Mn11NiO36 (mp-743659) | 0.4834 | 0.148 | 5 |
CaLaVFeO6 (mp-705523) | 0.4309 | 0.034 | 5 |
Sr2La2MgTi3O12 (mp-694982) | 0.4554 | 0.034 | 5 |
SrLa7TiGa7O24 (mp-532565) | 0.5311 | 0.043 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sn_d I |
Final Energy/Atom-2.8410 eV |
Corrected Energy-61.3678 eV
Uncorrected energy = -56.8198 eV
Composition-based energy adjustment (-0.379 eV/atom x 12.0 atoms) = -4.5480 eV
Corrected energy = -61.3678 eV
|
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)