Cs2NaAsCl6

Elasticity Data ELA

MP-ID: mp-989608 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2NaAsCl6

MP-ID

mp-989608

Elements

Sites

Density

3.1326

g/cm³

Volume

305.56

Å³

Cell a

7.5603

Cell b

7.5603

Cell c

7.5603

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
14.35	6.1729	13.8	(1,1,1)
16.58	5.3459	8.0	(1,1,0)
23.53	3.7801	100.0	(2,1,1)
27.67	3.2237	3.5	(2,2,1)
28.93	3.0865	66.7	(2,2,2)
33.53	2.6730	78.8	(2,2,0)
37.62	2.3908	5.6	(3,2,1)
41.37	2.1825	44.8	(3,1,0)
44.01	2.0576	4.0	(3,3,3)
48.14	1.8901	52.3	(4,2,2)
50.50	1.8073	2.9	(4,3,2)
51.27	1.7820	3.2	(4,3,3)
54.26	1.6905	22.2	(4,3,1)
57.15	1.6119	24.0	(4,4,2)
59.94	1.5432	17.3	(4,4,4)
61.98	1.4972	2.2	(5,3,3)
62.66	1.4827	1.3	(5,3,2)
65.31	1.4288	25.0	(5,4,3)
67.26	1.3920	1.1	(5,4,2)
70.46	1.3365	7.8	(4,4,0)
72.97	1.2966	2.2	(5,5,4)
75.44	1.2600	11.7	(5,5,2)
77.89	1.2264	9.3	(6,2,2)
80.32	1.1954	21.6	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.82144

eV/atom

Energy/atom

-3.71334

eV/atom

Energy above Hull

0.0162

eV/atom

Uncorrected Energy

-3.3449

eV/atom

Volume/atom

30.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.062

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

18.551

GPa

G_VRH

10.352

GPa

Young's Modulus E

26.185

GPa

Poisson Ratio ν

0.265

Pugh Ratio K/G

1.792

Vickers Hardness Est.

0.967

GPa

Ductility

Brittle

Anisotropy

0.080

Lame λ

11.650

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

0.0800

Homogeneous Poisson ν

0.2650

Debye Temperature

563.4

Sound Velocity

2,021.7

m/s

Homogeneity

0.2650

Related Tasks

Related computation task IDs (3)

aaaceimi aaadvjkz aaadywyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989608

Reference Citation

The crystal structure and related material properties of Cs2NaAsCl6 were obtained from the Materials Project database (MP-ID: mp-989608, 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_Cs2NaAsCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56026267
_cell_length_b   7.56026267
_cell_length_c   7.56026267
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaAsCl6
_chemical_formula_sum   'Cs2 Na1 As1 Cl6'
_cell_volume   305.55940510
_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
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.23604100  0.76395900  0.76395900  1.0
  Cl  Cl5  1  0.23604100  0.76395900  0.23604100  1.0
  Cl  Cl6  1  0.76395900  0.23604100  0.76395900  1.0
  Cl  Cl7  1  0.76395900  0.76395900  0.23604100  1.0
  Cl  Cl8  1  0.23604100  0.23604100  0.76395900  1.0
  Cl  Cl9  1  0.76395900  0.23604100  0.23604100  1.0

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