Cs2LiInBr6

Elasticity Data ELA

MP-ID: mp-989405 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2LiInBr6

MP-ID

mp-989405

Elements

Sites

Density

4.2189

g/cm³

Volume

341.24

Å³

Cell a

7.8438

Cell b

7.8438

Cell c

7.8438

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.83	6.4044	20.0	(1,1,1)
22.67	3.9219	29.5	(2,1,1)
26.65	3.3446	9.7	(2,2,1)
27.86	3.2022	100.0	(2,2,2)
32.28	2.7732	97.5	(2,2,0)
35.27	2.5449	3.3	(3,2,2)
39.81	2.2643	13.4	(3,3,2)
42.34	2.1348	5.2	(3,3,3)
46.30	1.9610	69.5	(4,2,2)
48.55	1.8750	4.9	(4,3,2)
52.15	1.7539	6.2	(4,3,1)
54.22	1.6916	1.3	(4,4,3)
54.90	1.6723	43.0	(4,4,2)
57.57	1.6011	23.9	(4,4,4)
59.51	1.5533	2.8	(5,3,3)
62.67	1.4823	7.1	(5,4,3)
64.53	1.4442	2.0	(5,4,4)
67.56	1.3866	11.1	(4,4,0)
72.27	1.3073	3.5	(5,5,2)
74.01	1.2809	1.5	(6,4,3)
74.58	1.2724	17.4	(6,4,4)
76.87	1.2402	30.7	(6,4,2)
78.57	1.2176	1.5	(6,5,4)
81.38	1.1825	1.7	(6,5,5)

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Energy Properties

Formation Energy/atom

-1.70187

eV/atom

Energy/atom

-3.33244

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.0120

eV/atom

Volume/atom

34.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.579

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

16.592

GPa

G_VRH

8.914

GPa

Young's Modulus E

22.680

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.861

Vickers Hardness Est.

0.476

GPa

Ductility

Brittle

Anisotropy

0.287

Lame λ

10.649

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

0.2870

Homogeneous Poisson ν

0.2720

Debye Temperature

285.6

Sound Velocity

1,618.0

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (4)

aaacehrm aaadjqpo aaaeyqne aaafafen

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989405

Reference Citation

The crystal structure and related material properties of Cs2LiInBr6 were obtained from the Materials Project database (MP-ID: mp-989405, 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_Cs2LiInBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84378845
_cell_length_b   7.84378845
_cell_length_c   7.84378845
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LiInBr6
_chemical_formula_sum   'Cs2 Li1 In1 Br6'
_cell_volume   341.24210917
_cell_formula_units_Z   1
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  0.75000000  0.75000000  0.75000000  1.0
  Cs  Cs1  1  0.25000000  0.25000000  0.25000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.00000000  1.0
  In  In3  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br4  1  0.25407400  0.25407400  0.74592600  1.0
  Br  Br5  1  0.74592600  0.25407400  0.74592600  1.0
  Br  Br6  1  0.25407400  0.74592600  0.25407400  1.0
  Br  Br7  1  0.74592600  0.25407400  0.25407400  1.0
  Br  Br8  1  0.25407400  0.74592600  0.74592600  1.0
  Br  Br9  1  0.74592600  0.74592600  0.25407400  1.0

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