Cs2TlInBr6

Elasticity Data ELA

MP-ID: mp-996944 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2TlInBr6

MP-ID

mp-996944

Elements

Sites

Density

4.3011

g/cm³

Volume

410.95

Å³

Cell a

8.3451

Cell b

8.3451

Cell c

8.3451

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
15.01	5.9009	24.6	(1,1,0)
21.29	4.1726	76.3	(2,1,1)
25.02	3.5584	5.8	(2,2,1)
26.16	3.4069	32.2	(2,2,2)
30.29	2.9505	100.0	(2,2,0)
33.09	2.7075	9.2	(3,1,1)
33.97	2.6390	11.5	(3,2,1)
37.33	2.4090	33.4	(3,3,2)
39.68	2.2713	4.3	(3,0,0)
43.37	2.0863	71.0	(4,2,2)
46.15	1.9670	6.0	(4,3,3)
48.80	1.8660	20.2	(4,3,1)
50.73	1.7998	1.0	(4,4,3)
51.35	1.7792	11.5	(4,4,2)
53.82	1.7034	24.0	(4,4,4)
55.61	1.6526	2.8	(5,2,2)
56.20	1.6366	3.7	(5,3,2)
58.53	1.5771	21.6	(5,2,1)
60.23	1.5365	6.3	(5,4,2)
63.01	1.4752	10.9	(4,4,0)
64.65	1.4418	4.4	(5,5,3)
65.19	1.4312	3.0	(5,5,4)
67.32	1.3909	9.1	(5,5,2)
68.90	1.3628	1.1	(6,4,3)

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Energy Properties

Formation Energy/atom

-1.57704

eV/atom

Energy/atom

-3.25387

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-2.9335

eV/atom

Volume/atom

41.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.826

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

14.846

GPa

G_VRH

4.623

GPa

Young's Modulus E

12.565

GPa

Poisson Ratio ν

0.359

Pugh Ratio K/G

3.211

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.391

Lame λ

11.764

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

4.3910

Homogeneous Poisson ν

0.3590

Debye Temperature

150.4

Sound Velocity

1,167.0

m/s

Homogeneity

0.3590

Related Tasks

Related computation task IDs (3)

aaacetdk aaadukmq aaadzhyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996944

Reference Citation

The crystal structure and related material properties of Cs2TlInBr6 were obtained from the Materials Project database (MP-ID: mp-996944, 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_Cs2TlInBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34514130
_cell_length_b   8.34514130
_cell_length_c   8.34514130
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TlInBr6
_chemical_formula_sum   'Cs2 Tl1 In1 Br6'
_cell_volume   410.94725622
_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
  Tl  Tl2  1  0.50000000  0.50000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br4  1  0.76937800  0.23062200  0.23062200  1.0
  Br  Br5  1  0.23062200  0.23062200  0.76937800  1.0
  Br  Br6  1  0.23062200  0.76937800  0.76937800  1.0
  Br  Br7  1  0.23062200  0.76937800  0.23062200  1.0
  Br  Br8  1  0.76937800  0.23062200  0.76937800  1.0
  Br  Br9  1  0.76937800  0.76937800  0.23062200  1.0

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