Cs2NaSbCl6

Elasticity Data ELA

MP-ID: mp-989514 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2NaSbCl6

MP-ID

mp-989514

Elements

Sites

Density

3.1448

g/cm³

Volume

329.11

Å³

Cell a

7.7497

Cell b

7.7497

Cell c

7.7497

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
14.00	6.3276	21.5	(1,1,1)
16.17	5.4799	1.2	(1,1,0)
22.95	3.8749	100.0	(2,1,1)
26.98	3.3045	10.6	(2,1,0)
28.21	3.1638	41.0	(2,2,2)
32.68	2.7399	71.5	(2,2,0)
35.71	2.5143	3.9	(3,2,2)
36.67	2.4507	1.0	(3,2,1)
40.31	2.2372	46.4	(3,3,2)
42.88	2.1092	5.3	(3,3,3)
46.90	1.9374	48.6	(4,2,2)
49.18	1.8525	5.1	(4,3,2)
52.83	1.7329	21.6	(4,3,1)
54.94	1.6713	1.5	(4,4,3)
55.63	1.6522	15.2	(4,2,0)
58.33	1.5819	16.3	(4,4,4)
60.31	1.5347	2.9	(5,3,3)
63.52	1.4646	24.9	(5,4,3)
65.41	1.4268	2.4	(5,4,4)
68.49	1.3700	7.5	(4,4,0)
73.29	1.2916	12.1	(6,3,3)
75.06	1.2655	1.6	(6,4,3)
75.65	1.2572	6.0	(6,4,4)
77.97	1.2253	20.6	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.91354

eV/atom

Energy/atom

-3.75133

eV/atom

Energy above Hull

0.0020

eV/atom

Uncorrected Energy

-3.3829

eV/atom

Volume/atom

32.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.047

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

17.435

GPa

G_VRH

9.454

GPa

Young's Modulus E

24.020

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.844

Vickers Hardness Est.

0.637

GPa

Ductility

Brittle

Anisotropy

0.217

Lame λ

11.132

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

0.2170

Homogeneous Poisson ν

0.2700

Debye Temperature

291.6

Sound Velocity

1,929.6

m/s

Homogeneity

0.2700

Related Tasks

Related computation task IDs (3)

aaaceiiw aaadvjwl aaadythu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989514

Reference Citation

The crystal structure and related material properties of Cs2NaSbCl6 were obtained from the Materials Project database (MP-ID: mp-989514, 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_Cs2NaSbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74969799
_cell_length_b   7.74969799
_cell_length_c   7.74969799
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaSbCl6
_chemical_formula_sum   'Cs2 Na1 Sb1 Cl6'
_cell_volume   329.10867980
_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
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl4  1  0.75653800  0.24346200  0.24346200  1.0
  Cl  Cl5  1  0.24346200  0.24346200  0.75653800  1.0
  Cl  Cl6  1  0.24346200  0.75653800  0.75653800  1.0
  Cl  Cl7  1  0.24346200  0.75653800  0.24346200  1.0
  Cl  Cl8  1  0.75653800  0.24346200  0.75653800  1.0
  Cl  Cl9  1  0.75653800  0.75653800  0.24346200  1.0

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