Cs2ICl6F

Elasticity Data ELA

MP-ID: mp-989516 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2ICl6F

MP-ID

mp-989516

Elements

Sites

Density

3.4128

g/cm³

Volume

303.83

Å³

Cell a

7.5460

Cell b

7.5460

Cell c

7.5460

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

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
14.38	6.1612	27.3	(1,1,1)
16.61	5.3358	1.1	(1,1,0)
23.58	3.7730	100.0	(2,1,1)
27.73	3.2176	12.2	(2,2,1)
28.98	3.0806	39.9	(2,2,2)
33.59	2.6679	69.6	(2,2,0)
36.71	2.4482	4.0	(3,2,2)
37.70	2.3862	1.1	(3,2,1)
41.45	2.1783	44.9	(3,3,2)
44.09	2.0538	6.7	(3,3,3)
48.24	1.8865	46.5	(4,2,2)
50.60	1.8038	6.4	(4,3,2)
54.37	1.6873	21.1	(4,3,1)
56.55	1.6274	1.7	(4,4,3)
57.26	1.6088	14.6	(4,4,2)
60.07	1.5403	15.5	(4,4,4)
62.12	1.4943	3.7	(5,3,3)
65.45	1.4261	24.0	(5,4,3)
67.41	1.3893	2.8	(5,4,4)
70.61	1.3340	7.1	(4,4,0)
75.61	1.2577	11.6	(6,3,3)
77.46	1.2323	2.1	(6,4,3)
78.07	1.2241	5.8	(6,4,4)
80.50	1.1931	19.7	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.00362

eV/atom

Energy/atom

-2.63819

eV/atom

Energy above Hull

0.3505

eV/atom

Uncorrected Energy

-2.5920

eV/atom

Volume/atom

30.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.126

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

14.690

GPa

G_VRH

4.966

GPa

Young's Modulus E

13.389

GPa

Poisson Ratio ν

0.348

Pugh Ratio K/G

2.958

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.617

Lame λ

11.379

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 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

0.6170

Homogeneous Poisson ν

0.3480

Homogeneity

0.3480

Related Tasks

Related computation task IDs (3)

aaaceiiy aaaduqma aaadyuzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989516

Reference Citation

The crystal structure and related material properties of Cs2ICl6F were obtained from the Materials Project database (MP-ID: mp-989516, 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_Cs2ICl6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54594800
_cell_length_b   7.54594800
_cell_length_c   7.54594800
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2ICl6F
_chemical_formula_sum   'Cs2 I1 Cl6 F1'
_cell_volume   303.82704250
_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  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  I  I2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.24025400  0.75974600  0.75974600  1.0
  Cl  Cl4  1  0.24025400  0.75974600  0.24025400  1.0
  Cl  Cl5  1  0.75974600  0.24025400  0.75974600  1.0
  Cl  Cl6  1  0.75974600  0.75974600  0.24025400  1.0
  Cl  Cl7  1  0.24025400  0.24025400  0.75974600  1.0
  Cl  Cl8  1  0.75974600  0.24025400  0.24025400  1.0
  F  F9  1  0.50000000  0.50000000  0.50000000  1.0

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