CsCuCl3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-675287 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CsCuCl3

MP-ID

mp-675287

Elements

Sites

Density

3.6161

g/cm³

Volume

278.10

Å³

Cell a

7.3081

Cell b

7.3081

Cell c

6.0127

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
13.99	6.3290	11.0	(1,0,-1,0)
20.37	4.3592	53.8	(1,0,-1,1)
24.36	3.6540	64.9	(2,-1,-1,0)
28.20	3.1645	4.0	(2,0,-2,0)
29.72	3.0064	14.0	(0,0,0,2)
31.96	2.8003	100.0	(2,0,-2,1)
32.98	2.7156	25.0	(1,0,-1,2)
38.79	2.3216	1.0	(2,-1,-1,2)
40.59	2.2227	12.9	(3,-1,-2,1)
41.43	2.1796	39.6	(2,0,-2,2)
42.87	2.1097	13.9	(3,0,-3,0)
47.59	1.9107	6.0	(1,0,-1,3)
48.64	1.8719	26.6	(3,-1,-2,2)
49.92	1.8270	28.3	(4,-2,-2,0)
54.17	1.6932	20.1	(2,0,-2,3)
54.45	1.6850	9.4	(4,-1,-3,1)
59.18	1.5613	9.4	(4,-2,-2,2)
60.24	1.5363	4.4	(3,-1,-2,3)
60.51	1.5302	8.8	(4,0,-4,1)
60.51	1.5302	4.4	(4,-4,0,1)
61.14	1.5159	9.0	(4,-1,-3,2)
61.71	1.5032	5.1	(0,0,0,4)
66.21	1.4114	2.0	(3,2,-5,1)
66.21	1.4114	4.1	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.43762

eV/atom

Energy/atom

-3.54818

eV/atom

Energy above Hull

0.0492

eV/atom

Uncorrected Energy

-3.1798

eV/atom

Volume/atom

27.81

Å³

c/a Ratio

0.8228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

23.924

GPa

G_VRH

30.852

GPa

Young's Modulus E

64.731

GPa

Poisson Ratio ν

0.049

Pugh Ratio K/G

0.775

Vickers Hardness Est.

17.021

GPa

Ductility

Ductile

Anisotropy

-6.677

Lame λ

3.356

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9559

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.501

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.6770

Homogeneous Poisson ν

0.0490

Debye Temperature

525.6

Sound Velocity

3,179.2

m/s

Homogeneity

0.0490

Related Tasks

Related computation task IDs (2)

aaadcisw aaadumqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675287

Reference Citation

The crystal structure and related material properties of CsCuCl3 were obtained from the Materials Project database (MP-ID: mp-675287, 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_CsCuCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30806976
_cell_length_b   7.30806976
_cell_length_c   6.01273100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCuCl3
_chemical_formula_sum   'Cs2 Cu2 Cl6'
_cell_volume   278.10435178
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.75000000  1.0
  Cs  Cs1  1  0.66666700  0.33333300  0.25000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl4  1  0.15391400  0.84608600  0.25000000  1.0
  Cl  Cl5  1  0.15391400  0.30782700  0.25000000  1.0
  Cl  Cl6  1  0.30782700  0.15391400  0.75000000  1.0
  Cl  Cl7  1  0.69217300  0.84608600  0.25000000  1.0
  Cl  Cl8  1  0.84608600  0.69217300  0.75000000  1.0
  Cl  Cl9  1  0.84608600  0.15391400  0.75000000  1.0

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