material

CsPbBr3
ID:

mp-1014168
DOI:

10.17188/1330982

Material Details

Final Magnetic Moment
0.000 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
4.50 g/cm3

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

Decomposes To
CsPbBr3
Band Gap
1.818 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.003 101.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 285.4
WS2 (mp-224) <0 0 1> <1 0 1> 0.003 123.8
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.003 123.8
Cu (mp-30) <1 1 0> <1 0 0> 0.007 202.4
InP (mp-20351) <1 0 0> <0 0 1> 0.007 71.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.011 285.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.012 214.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.013 101.2
InP (mp-20351) <1 1 1> <1 0 1> 0.015 123.8
PbS (mp-21276) <1 1 1> <1 0 1> 0.016 123.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.025 142.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.025 71.4
InP (mp-20351) <1 1 0> <1 0 0> 0.026 101.2
CdS (mp-672) <0 0 1> <1 0 1> 0.027 123.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.033 285.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.042 101.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.050 285.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.056 71.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.059 71.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.079 214.1
Ni (mp-23) <1 1 1> <0 0 1> 0.080 214.1
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.082 101.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.095 285.4
GaN (mp-804) <1 0 1> <0 0 1> 0.096 214.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.102 285.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.102 71.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.112 285.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.123 285.4
Mg (mp-153) <1 0 0> <0 0 1> 0.127 285.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.135 285.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.138 285.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.148 142.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.167 285.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.172 214.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.257 285.4
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.279 247.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.281 142.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.286 247.7
GaN (mp-804) <1 1 1> <0 0 1> 0.350 285.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.378 202.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.384 285.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.393 285.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.412 101.2
WS2 (mp-224) <1 1 1> <1 0 1> 0.470 247.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.623 285.4
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.667 202.4
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.691 247.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.732 142.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
22 14 9 0 0 0
14 22 9 0 0 0
9 9 46 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
79.9 -49.5 -5.9 0 0 0
-49.5 79.9 -5.9 0 0 0
-5.9 -5.9 24 0 0 0
0 0 0 209.2 0 0
0 0 0 0 209.2 0
0 0 0 0 0 83
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.83
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KMnF3 (mp-555359) 0.1493 0.000 3
CaSiO3 (mp-3387) 0.0849 0.241 3
CsDyBr3 (mp-1079040) 0.1268 0.093 3
LaAlO3 (mp-1080080) 0.0507 0.001 3
KMnF3 (mp-611990) 0.1514 0.000 3
Sr2FeMoO6 (mp-905403) 0.1635 0.183 4
Sr2TaGaO6 (mp-12427) 0.0456 0.000 4
Rb2NaHoF6 (mp-15318) 0.1803 0.000 4
Sr2NiIrO6 (mp-1078518) 0.1567 0.000 4
Sr2MgReO6 (mp-1078868) 0.1784 0.000 4
Sr8Mg3Fe(MoO6)4 (mp-744025) 0.2747 0.054 5
Sr10Fe4Co(MoO6)5 (mp-745112) 0.2522 0.016 5
Sr20FeCo9(MoO6)10 (mp-706242) 0.2349 0.000 5
NaSr2LaTi4O12 (mp-694876) 0.2377 0.013 5
Sr20Fe9Co(MoO6)10 (mp-745210) 0.3003 0.000 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.5562 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
-3.2113 eV
Corrected Energy
-35.3167 eV
Uncorrected energy = -32.1127 eV Composition-based energy adjustment (-0.534 eV/atom x 6.0 atoms) = -3.2040 eV Corrected energy = -35.3167 eV

Detailed input parameters and outputs for all calculations

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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)