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CsCoCl3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-504708 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsCoCl3
MP-ID
mp-504708
Elements
3
Sites
10
Density
3.6272
g/cm³
Volume
273.03
ų
Cell a
7.2565
Å
Cell b
7.2567
Å
Cell c
5.9875
Å
α Angle
90.01
°
β Angle
89.99
°
γ Angle
120.01
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.09 6.2847 13.5 (1,-1,0,0)
14.09 6.2840 12.9 (0,1,-1,0)
14.09 6.2839 12.9 (1,0,-1,0)
20.49 4.3353 45.8 (1,-1,0,1)
20.49 4.3350 45.0 (0,1,-1,-1)
20.49 4.3349 45.0 (1,0,-1,1)
20.49 4.3348 45.8 (1,-1,0,-1)
20.49 4.3347 45.0 (0,1,-1,1)
20.49 4.3347 45.0 (1,0,-1,-1)
24.53 3.6284 100.0 (1,-2,1,0)
24.54 3.6283 100.0 (2,-1,-1,0)
24.54 3.6279 99.9 (1,1,-2,0)
28.40 3.1423 7.8 (2,-2,0,0)
28.41 3.1420 9.2 (0,2,-2,0)
28.41 3.1420 9.2 (2,0,-2,0)
29.84 2.9938 76.7 (0,0,0,2)
32.17 2.7826 84.7 (2,-2,0,1)
32.17 2.7823 84.7 (2,-2,0,-1)
32.17 2.7823 82.7 (0,2,-2,-1)
32.17 2.7822 82.7 (2,0,-2,1)
32.17 2.7822 82.7 (0,2,-2,1)
32.17 2.7821 82.7 (2,0,-2,-1)
33.14 2.7029 18.0 (1,-1,0,2)
33.15 2.7028 18.3 (0,1,-1,-2)
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Energy Properties

Formation Energy/atom
-1.54961
eV/atom
Energy/atom
-4.26702
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.8749
eV/atom
Volume/atom
27.30
ų
c/a Ratio
0.8251

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021980
μB/ų

Elastic Properties

KVRH
1.924
GPa
GVRH
3.144
GPa
Young's Modulus E
6.106
GPa
Poisson Ratio ν
-0.029
Pugh Ratio K/G
0.612
Vickers Hardness Est.
3.944
GPa
Ductility
Ductile
Anisotropy
-40.452
Lame λ
-0.172
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
45.443%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9582
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-40.4520
Homogeneous Poisson ν
-0.0290
Debye Temperature
170.9
K
Sound Velocity
1,007.3
m/s
Homogeneity
-0.0290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-504708
Reference Citation

The crystal structure and related material properties of CsCoCl3 were obtained from the Materials Project database (MP-ID: mp-504708, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CsCoCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25653924
_cell_length_b   7.25670505
_cell_length_c   5.98752246
_cell_angle_alpha   90.00539652
_cell_angle_beta   89.99469254
_cell_angle_gamma   120.00716267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCoCl3
_chemical_formula_sum   'Cs2 Co2 Cl6'
_cell_volume   273.03319679
_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  0.66673243  0.33328332  0.25000945  1.0
  Cs  Cs1  1  0.33326757  0.66671668  0.74999055  1.0
  Co  Co2  1  0.00000000  0.00000000  -0.00000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl4  1  0.84492962  0.69366108  0.75000692  1.0
  Cl  Cl5  1  0.84516198  0.15479968  0.75001477  1.0
  Cl  Cl6  1  0.15483802  0.84520032  0.24998523  1.0
  Cl  Cl7  1  0.69364810  0.84489598  0.25001013  1.0
  Cl  Cl8  1  0.30635190  0.15510402  0.74998987  1.0
  Cl  Cl9  1  0.15507038  0.30633892  0.24999308  1.0
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