Cs2ZrCl6

Elasticity Data ELA

MP-ID: mp-638729 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2ZrCl6

MP-ID

mp-638729

Elements

Sites

Density

3.2339

g/cm³

Volume

292.56

Å³

Cell a

7.4515

Cell b

7.4515

Cell c

7.4515

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
14.56	6.0841	11.5	(1,1,1)
14.56	6.0841	34.5	(1,0,0)
16.83	5.2690	13.1	(1,1,0)
23.88	3.7258	83.2	(2,1,1)
23.88	3.7257	41.6	(1,-1,0)
28.08	3.1773	5.3	(2,2,1)
28.08	3.1773	10.6	(2,0,1)
29.36	3.0421	91.5	(2,2,2)
34.03	2.6345	100.0	(2,2,0)
37.19	2.4176	1.5	(3,2,2)
37.19	2.4176	2.1	(2,0,-1)
38.19	2.3564	8.3	(3,1,2)
42.00	2.1511	41.3	(3,3,2)
42.00	2.1511	13.8	(1,3,0)
44.68	2.0280	9.2	(3,3,3)
44.68	2.0280	1.9	(0,3,2)
48.89	1.8629	43.9	(4,2,2)
48.89	1.8629	22.0	(2,-2,0)
51.29	1.7813	2.0	(4,3,2)
51.29	1.7813	7.5	(4,1,2)
52.07	1.7563	4.4	(3,4,3)
55.12	1.6662	20.8	(4,3,1)
55.12	1.6662	6.9	(3,-1,2)
57.33	1.6070	1.5	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.39219

eV/atom

Energy/atom

-4.77607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4501

eV/atom

Volume/atom

32.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.653

Direct Gap

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

9.790

GPa

G_VRH

5.257

GPa

Young's Modulus E

13.377

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.862

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.017

Lame λ

6.285

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0170

Homogeneous Poisson ν

0.2720

Debye Temperature

243.8

Sound Velocity

1,419.2

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (6)

aaacmxyg aaadndgc aaadsmwl aaaelzng aaaenpyf aaafcdel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638729

Reference Citation

The crystal structure and related material properties of Cs2ZrCl6 were obtained from the Materials Project database (MP-ID: mp-638729, 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_Cs2ZrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45149032
_cell_length_b   7.45148972
_cell_length_c   7.45149016
_cell_angle_alpha   59.99999342
_cell_angle_beta   59.99999609
_cell_angle_gamma   59.99999209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2ZrCl6
_chemical_formula_sum   'Cs2 Zr1 Cl6'
_cell_volume   292.55957881
_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
  Zr  Zr2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.76492579  0.76492579  0.23507421  1.0
  Cl  Cl4  1  0.76492579  0.23507421  0.23507421  1.0
  Cl  Cl5  1  0.23507421  0.76492579  0.76492579  1.0
  Cl  Cl6  1  0.23507421  0.23507421  0.76492579  1.0
  Cl  Cl7  1  0.76492579  0.23507421  0.76492579  1.0
  Cl  Cl8  1  0.23507421  0.76492579  0.23507421  1.0

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