Cs2CaSnCl6

Elasticity Data ELA

MP-ID: mp-989570 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2CaSnCl6

MP-ID

mp-989570

Elements

Sites

Density

3.0723

g/cm³

Volume

344.46

Å³

Cell a

7.8684

Cell b

7.8684

Cell c

7.8684

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
13.78	6.4245	7.8	(1,1,1)
22.60	3.9342	100.0	(2,1,1)
26.57	3.3551	7.0	(2,2,1)
27.77	3.2123	33.4	(2,2,2)
32.18	2.7819	68.9	(2,2,0)
35.15	2.5529	4.3	(3,2,2)
39.68	2.2714	47.1	(3,3,2)
42.20	2.1415	2.5	(3,3,3)
46.15	1.9671	47.5	(4,2,2)
48.39	1.8809	2.5	(4,2,1)
51.97	1.7594	22.0	(4,3,1)
54.04	1.6969	1.1	(4,4,3)
54.72	1.6776	12.2	(4,4,2)
57.37	1.6061	16.1	(4,4,4)
59.31	1.5582	1.5	(5,3,3)
62.46	1.4870	25.7	(5,4,3)
64.30	1.4487	2.4	(5,4,4)
67.32	1.3910	7.4	(4,4,0)
72.01	1.3114	12.7	(6,3,3)
73.74	1.2849	1.1	(6,4,3)
74.31	1.2764	4.7	(6,4,4)
76.58	1.2441	20.5	(6,4,2)
78.27	1.2214	1.3	(6,5,4)
81.07	1.1862	6.3	(6,5,5)

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Energy Properties

Formation Energy/atom

-2.20853

eV/atom

Energy/atom

-4.10077

eV/atom

Energy above Hull

0.0159

eV/atom

Uncorrected Energy

-3.7324

eV/atom

Volume/atom

34.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.613

Direct Gap

Yes

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

23.328

GPa

G_VRH

11.223

GPa

Young's Modulus E

29.016

GPa

Poisson Ratio ν

0.293

Pugh Ratio K/G

2.079

Vickers Hardness Est.

0.496

GPa

Ductility

Brittle

Anisotropy

1.145

Lame λ

15.846

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

1.1450

Homogeneous Poisson ν

0.2930

Debye Temperature

310.1

Sound Velocity

2,132.9

m/s

Homogeneity

0.2930

Related Tasks

Related computation task IDs (3)

aaaceily aaaduyti aaaeawzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989570

Reference Citation

The crystal structure and related material properties of Cs2CaSnCl6 were obtained from the Materials Project database (MP-ID: mp-989570, 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_Cs2CaSnCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86840425
_cell_length_b   7.86840425
_cell_length_c   7.86840425
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2CaSnCl6
_chemical_formula_sum   'Cs2 Ca1 Sn1 Cl6'
_cell_volume   344.46491538
_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
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.25469200  0.74530800  0.74530800  1.0
  Cl  Cl5  1  0.25469200  0.74530800  0.25469200  1.0
  Cl  Cl6  1  0.74530800  0.25469200  0.74530800  1.0
  Cl  Cl7  1  0.74530800  0.74530800  0.25469200  1.0
  Cl  Cl8  1  0.25469200  0.25469200  0.74530800  1.0
  Cl  Cl9  1  0.74530800  0.25469200  0.25469200  1.0

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