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-0.935 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsSnI3 |
Band Gap1.266 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 167.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 276.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 279.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 167.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 335.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 158.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 276.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 335.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 205.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 273.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 197.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 197.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 197.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 223.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 355.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 197.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 273.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 273.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 197.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 197.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 205.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 205.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 197.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 316.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 4 | 4 | 0 | 0 | 0 |
4 | 34 | 4 | 0 | 0 | 0 |
4 | 4 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30 | -3.2 | -3.2 | 0 | 0 | 0 |
-3.2 | 30 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 230.1 | 0 | 0 |
0 | 0 | 0 | 0 | 230.1 | 0 |
0 | 0 | 0 | 0 | 0 | 230.1 |
Shear Modulus GV9 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy2.11 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.35 | 0.00 | 0.00 |
0.00 | 7.35 | 0.00 |
0.00 | 0.00 | 7.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
169.58 | 0.00 | 0.00 |
0.00 | 169.58 | 0.00 |
0.00 | 0.00 | 169.58 |
Polycrystalline dielectric constant
εpoly∞
7.35
|
Polycrystalline dielectric constant
εpoly
169.58
|
Refractive Index n2.71 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuNbO3 (mp-755572) | 0.0000 | 0.012 | 3 |
TePdO3 (mp-979272) | 0.0000 | 0.620 | 3 |
EuTiO3 (mp-1001873) | 0.0000 | 0.009 | 3 |
LaCuO3 (mp-1076070) | 0.0000 | 0.024 | 3 |
SmCoO3 (mp-24865) | 0.0000 | 0.144 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.381 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.021 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.145 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sn_d I |
Final Energy/Atom-2.8271 eV |
Corrected Energy-15.2726 eV
Uncorrected energy = -14.1356 eV
Composition-based energy adjustment (-0.379 eV/atom x 3.0 atoms) = -1.1370 eV
Corrected energy = -15.2726 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)