material

CsPbBr3

ID:

mp-567629

DOI:

10.17188/1273967


Tags: High pressure experimental phase Cesium lead bromide

Material Details

Final Magnetic Moment
-0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.328 eV

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

Energy Above Hull / Atom
0.000 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
4.55 g/cm3

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

Decomposes To
Stable
Band Gap
2.012 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.005 282.1
InP (mp-20351) <1 1 1> <0 1 1> 0.010 122.8
Mg (mp-153) <0 0 1> <0 1 1> 0.010 122.8
InP (mp-20351) <1 0 0> <0 0 1> 0.011 70.5
CdS (mp-672) <0 0 1> <0 1 1> 0.012 122.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.014 100.5
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.014 122.8
WS2 (mp-224) <0 0 1> <0 1 1> 0.015 122.8
InP (mp-20351) <1 1 0> <0 1 0> 0.025 100.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.025 282.1
GaN (mp-804) <1 0 1> <0 0 1> 0.026 211.6
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.034 122.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.038 282.1
Cu (mp-30) <1 1 0> <0 1 0> 0.045 201.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.051 282.1
Au (mp-81) <1 0 0> <0 0 1> 0.053 70.5
PbS (mp-21276) <1 1 0> <0 1 0> 0.057 100.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.060 282.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.064 282.1
C (mp-66) <1 1 0> <0 1 0> 0.068 201.1
PbS (mp-21276) <1 1 1> <0 1 1> 0.072 122.8
Al (mp-134) <1 0 0> <0 0 1> 0.085 282.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.093 211.6
C (mp-48) <0 0 1> <0 0 1> 0.096 211.6
Ni (mp-23) <1 1 1> <0 0 1> 0.097 211.6
MgO (mp-1265) <1 1 0> <0 1 0> 0.098 100.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.098 282.1
Ag (mp-124) <1 0 0> <0 0 1> 0.098 70.5
C (mp-48) <1 0 0> <0 0 1> 0.100 211.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.107 282.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.118 141.0
Mg (mp-153) <1 0 0> <0 0 1> 0.119 282.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.120 141.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.121 282.1
Ge (mp-32) <1 1 0> <0 0 1> 0.124 141.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.131 70.5
Mg (mp-153) <1 0 1> <0 0 1> 0.136 211.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.144 141.0
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.144 282.1
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.147 100.5
Au (mp-81) <1 1 0> <0 1 0> 0.156 100.5
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.186 245.6
LiF (mp-1138) <1 0 0> <0 1 0> 0.195 100.5
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.197 201.1
AlN (mp-661) <1 1 0> <0 1 1> 0.214 245.6
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.225 245.6
GaN (mp-804) <1 1 1> <0 0 1> 0.225 282.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.241 282.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.246 282.1
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.259 201.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 10 18 0 0 0
10 33 11 0 0 0
18 11 21 0 0 0
0 0 0 5 0 0
0 0 0 0 12 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
77.5 -2.1 -62.6 0 0 0
-2.1 36.9 -18 0 0 0
-62.6 -18 107.8 0 0 0
0 0 0 203.4 0 0
0 0 0 0 84.7 0
0 0 0 0 0 167.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2LuRuO6 (mp-20687) 0.3102 0.000 4
Sr2LuIrO6 (mp-22726) 0.2964 0.000 4
Ba2LaTaO6 (mp-557713) 0.3241 0.000 4
Sr2FeWO6 (mp-19266) 0.3150 0.000 4
Na2LiAlH6 (mp-24413) 0.3071 0.000 4
BiF5 (mvc-15798) 0.7450 0.005 2
Ti7Br16 (mp-540672) 0.7475 0.000 2
Sn3F8 (mp-1443) 0.6603 0.000 2
KMgCl3 (mp-27865) 0.1630 0.003 3
EuCsBr3 (mp-638685) 0.1623 0.000 3
Sr3SiO (mp-30949) 0.3096 0.000 3
K3ClO (mp-572291) 0.2450 0.000 3
SmAlO3 (mp-7405) 0.3074 0.000 3
CaLaFeNiO6 (mvc-8947) 0.3585 0.000 5
CaLaFeCoO6 (mvc-8963) 0.3521 0.031 5
CaLaMnFeO6 (mvc-16539) 0.3625 0.000 5
CaLaMnFeO6 (mp-40066) 0.3553 0.002 5
SrLaFeRuO6 (mp-697833) 0.3639 0.000 5
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
-3.2203 eV
Corrected Energy
-64.4069 eV
-64.4069 eV = -64.4069 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 97851
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium lead bromide

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)