Cs2TlInF6

Elasticity Data ELA

MP-ID: mp-989537 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2TlInF6

MP-ID

mp-989537

Elements

Sites

Density

5.1791

g/cm³

Volume

224.12

Å³

Cell a

6.8181

Cell b

6.8181

Cell c

6.8181

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 16)

2θ	d (Å)	I	hkl
15.92	5.5670	2.2	(1,1,1)
18.40	4.8211	3.9	(1,1,0)
26.14	3.4091	100.0	(2,1,1)
30.75	2.9073	3.5	(2,2,1)
37.30	2.4106	31.2	(2,2,0)
40.79	2.2121	2.9	(3,2,2)
41.90	2.1561	1.6	(3,2,1)
46.12	1.9682	41.8	(3,3,2)
49.09	1.8557	1.1	(3,3,3)
53.78	1.7045	20.3	(4,2,2)
60.75	1.5246	20.5	(4,3,1)
67.27	1.3917	6.6	(4,4,4)
73.50	1.2885	22.9	(5,4,3)
75.78	1.2553	1.2	(5,4,4)
79.53	1.2053	3.0	(4,4,0)
85.44	1.1364	11.3	(6,3,3)

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Energy Properties

Formation Energy/atom

-2.78721

eV/atom

Energy/atom

-4.63062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.3534

eV/atom

Volume/atom

22.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.997

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

31.424

GPa

G_VRH

11.015

GPa

Young's Modulus E

29.588

GPa

Poisson Ratio ν

0.343

Pugh Ratio K/G

2.853

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.430

Lame λ

24.081

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

1.4300

Homogeneous Poisson ν

0.3430

Debye Temperature

224.6

Sound Velocity

1,638.1

m/s

Homogeneity

0.3430

Related Tasks

Related computation task IDs (4)

aaaceijt aaadvbwo aaaefnkd aaaemxxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989537

Reference Citation

The crystal structure and related material properties of Cs2TlInF6 were obtained from the Materials Project database (MP-ID: mp-989537, 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_Cs2TlInF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81811167
_cell_length_b   6.81811167
_cell_length_c   6.81811167
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TlInF6
_chemical_formula_sum   'Cs2 Tl1 In1 F6'
_cell_volume   224.11830698
_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  0.00000000  0.00000000  0.00000000  1.0
  In  In3  1  0.50000000  0.50000000  0.50000000  1.0
  F  F4  1  0.71965700  0.28034300  0.28034300  1.0
  F  F5  1  0.28034300  0.28034300  0.71965700  1.0
  F  F6  1  0.28034300  0.71965700  0.71965700  1.0
  F  F7  1  0.28034300  0.71965700  0.28034300  1.0
  F  F8  1  0.71965700  0.28034300  0.71965700  1.0
  F  F9  1  0.71965700  0.71965700  0.28034300  1.0

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