CsPbBr3

Elasticity Data ELA

MP-ID: mp-1014168 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

CsPbBr3

MP-ID

mp-1014168

Elements

Sites

Density

4.7413

g/cm³

Volume

406.14

Å³

Cell a

8.1981

Cell b

8.1981

Cell c

8.3739

α Angle

119.31

β Angle

119.31

γ Angle

90.00

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.66	6.0429	27.7	(0,0,1)
15.28	5.7970	34.4	(1,1,-1)
21.24	4.1833	100.0	(1,1,0)
21.68	4.0991	88.3	(2,0,-1)
25.39	3.5084	32.8	(2,1,-1)
26.27	3.3923	18.4	(2,0,0)
29.56	3.0215	75.7	(0,0,2)
30.85	2.8985	97.3	(2,2,-2)
33.04	2.7115	16.3	(2,1,0)
33.44	2.6794	11.1	(1,1,1)
34.31	2.6134	2.9	(2,2,-1)
34.60	2.5925	28.5	(3,1,-2)
36.96	2.4321	46.0	(2,0,1)
37.76	2.3825	92.3	(3,1,-1)
40.36	2.2346	1.2	(3,2,-2)
43.25	2.0917	76.8	(2,2,0)
44.19	2.0495	24.4	(4,0,-2)
44.92	2.0181	6.8	(2,1,1)
45.00	2.0143	1.8	(0,0,3)
46.14	1.9675	25.8	(3,1,0)
46.27	1.9620	11.5	(4,1,-2)
47.80	1.9027	12.5	(1,1,2)
49.53	1.8405	2.6	(3,3,-2)
49.74	1.8332	38.2	(4,2,-3)

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Energy Properties

Formation Energy/atom

-1.62689

eV/atom

Energy/atom

-3.53318

eV/atom

Energy above Hull

0.0075

eV/atom

Uncorrected Energy

-25.7240

eV/atom

Volume/atom

40.61

Å³

c/a Ratio

1.0214

Electronic Properties

Metallic

Non-metal

Band Gap

1.818

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

17.687

GPa

G_VRH

7.340

GPa

Young's Modulus E

19.344

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.410

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.624

Lame λ

12.794

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6240

Homogeneous Poisson ν

0.3180

Debye Temperature

170.0

Sound Velocity

1,392.9

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (2)

aaacfsib aaaeksaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014168

Reference Citation

The crystal structure and related material properties of CsPbBr3 were obtained from the Materials Project database (MP-ID: mp-1014168, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CsPbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19814187
_cell_length_b   8.19814187
_cell_length_c   8.37386178
_cell_angle_alpha   119.30823798
_cell_angle_beta   119.30823798
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPbBr3
_chemical_formula_sum   'Cs2 Pb2 Br6'
_cell_volume   406.14133522
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.25000000  0.75000000  0.50000000  1.0
  Cs  Cs1  1  0.75000000  0.25000000  0.50000000  1.0
  Pb  Pb2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pb  Pb3  1  0.50000000  0.50000000  -0.00000000  1.0
  Br  Br4  1  0.25000000  0.25000000  0.50000000  1.0
  Br  Br5  1  0.75000000  0.75000000  0.50000000  1.0
  Br  Br6  1  0.18451992  0.68451992  0.00000000  1.0
  Br  Br7  1  0.81548008  0.31548008  -0.00000000  1.0
  Br  Br8  1  0.31548008  0.18451992  0.00000000  1.0
  Br  Br9  1  0.68451992  0.81548008  -0.00000000  1.0

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