material

CsPbBr3
ID:

mp-600089
DOI:

10.17188/1272881

Tags: Cesium lead bromide - HT Cesium lead tribromide - HT Cesium lead tribromide

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.308 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 eV

The 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.

Density
4.42 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CsPbBr3
Band Gap
3.153 eV

In 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.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 29073 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
9 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
2.27
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP 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)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 201285
  • 181287
  • 97852
  • 29073
Submitted by
User remarks:
  • Cesium lead tribromide - HT

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)