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-1.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsPbBr3 |
Band Gap3.153 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 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 62.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 72.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 51.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 36.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.003 | 217.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.003 | 153.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.004 | 325.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.004 | 62.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.005 | 51.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.005 | 36.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 144.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.006 | 102.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.007 | 253.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.008 | 72.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.009 | 204.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.011 | 289.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.013 | 289.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.013 | 289.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.014 | 250.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.014 | 307.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.017 | 217.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.018 | 250.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.019 | 204.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.023 | 144.8 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.023 | 256.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.025 | 253.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.036 | 250.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.039 | 204.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.040 | 289.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.041 | 313.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.044 | 253.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.046 | 144.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.047 | 253.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.051 | 153.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.060 | 325.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.062 | 289.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.075 | 62.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.078 | 62.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.080 | 51.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.083 | 51.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.092 | 181.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.094 | 108.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.096 | 325.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.097 | 253.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.099 | 36.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.100 | 108.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.101 | 289.7 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.104 | 289.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.108 | 153.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.108 | 181.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 3 | 3 | 0 | 0 | 0 |
3 | 33 | 3 | 0 | 0 | 0 |
3 | 3 | 33 | 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) |
|||||
---|---|---|---|---|---|
30.2 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 30.2 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 30.2 | 0 | 0 | 0 |
0 | 0 | 0 | 234.2 | 0 | 0 |
0 | 0 | 0 | 0 | 234.2 | 0 |
0 | 0 | 0 | 0 | 0 | 234.2 |
Shear Modulus GV9 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy2.27 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuMgO3 (mp-972931) | 0.0000 | 0.271 | 3 |
CaBeO3 (mp-984632) | 0.0000 | 0.329 | 3 |
SmGeO3 (mp-978926) | 0.0000 | 0.500 | 3 |
NpBO3 (mp-977058) | 0.0000 | 0.843 | 3 |
PaBO3 (mp-973877) | 0.0000 | 1.127 | 3 |
Ba2LuSbO6 (mp-647903) | 0.0143 | 2.228 | 4 |
Ba2GdSbO6 (mp-608408) | 0.0037 | 1.999 | 4 |
Sr2TaCrO6 (mp-31624) | 0.0165 | 0.003 | 4 |
Ca7Mg(CoO3)8 (mp-1076128) | 0.0208 | 0.186 | 4 |
La7SmV8O24 (mp-1076131) | 0.0192 | 0.130 | 4 |
Fe4N (mp-535) | 0.1108 | 0.070 | 2 |
Mn4N (mp-637576) | 0.0087 | 1.987 | 2 |
Nd2O3 (mp-33029) | 0.1108 | 0.929 | 2 |
La2O3 (mp-33032) | 0.1108 | 0.891 | 2 |
Fe4P (mp-20885) | 0.1108 | 0.695 | 2 |
La7SmCrFe7O24 (mp-1099808) | 0.0246 | 0.133 | 5 |
K5Na3Ta5Nb3O24 (mp-1075953) | 0.0303 | 0.014 | 5 |
K5Na3Ta4Nb4O24 (mp-1076095) | 0.0291 | 0.017 | 5 |
La7SmCr2(FeO4)6 (mp-1076431) | 0.0165 | 0.121 | 5 |
K5Na3Ta7NbO24 (mp-1076413) | 0.0295 | 0.009 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7395 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pb_d Br |
Final Energy/Atom-3.2114 eV |
Corrected Energy-16.0570 eV
-16.0570 eV = -16.0570 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)