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Cs2CrCl5O4

High-Entropy Materials HEA

MP-ID: mp-1103456 · Space group: C2/m (#12)

Basic Information

Formula
Cs2CrCl5O4
MP-ID
mp-1103456
Elements
4
Sites
12
Density
2.8411
g/cm³
Volume
326.76
ų
Cell a
5.6461
Å
Cell b
7.0259
Å
Cell c
9.1427
Å
α Angle
107.75
°
β Angle
107.99
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.74 8.2373 13.8 (0,0,1)
13.30 6.6554 10.9 (0,1,0)
14.18 6.2472 1.8 (0,1,-1)
16.60 5.3411 1.2 (1,0,0)
19.65 4.5173 17.3 (0,1,1)
20.21 4.3944 100.0 (1,-1,0)
21.43 4.1471 17.3 (0,1,-2)
21.58 4.1187 4.0 (0,0,2)
22.59 3.9366 71.4 (1,0,1)
23.46 3.7913 13.0 (1,-1,1)
25.45 3.4994 31.6 (0,2,-1)
26.79 3.3277 25.4 (0,2,0)
28.88 3.0913 33.3 (1,1,1)
28.92 3.0874 17.0 (0,1,2)
30.56 2.9257 11.1 (1,-1,2)
30.95 2.8896 30.8 (1,-2,1)
31.00 2.8850 4.9 (0,1,-3)
31.44 2.8458 47.2 (1,0,2)
31.70 2.8230 36.6 (2,0,-1)
32.08 2.7905 12.7 (0,2,1)
32.61 2.7458 5.4 (0,0,3)
33.17 2.7012 19.3 (1,2,0)
33.56 2.6706 11.7 (2,0,0)
34.88 2.5726 6.5 (2,-1,0)
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Energy Properties

Formation Energy/atom
-0.69412
eV/atom
Energy/atom
-4.06941
eV/atom
Energy above Hull
0.7956
eV/atom
Uncorrected Energy
-3.6738
eV/atom
Volume/atom
27.23
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.9990
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.015300
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2367
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2818
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.763%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9837
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8921
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103456
Reference Citation

The crystal structure and related material properties of Cs2CrCl5O4 were obtained from the Materials Project database (MP-ID: mp-1103456, 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_Cs2CrCl5O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64605000
_cell_length_b   7.02592016
_cell_length_c   9.14265226
_cell_angle_alpha   107.74597010
_cell_angle_beta   107.98543859
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2CrCl5O4
_chemical_formula_sum   'Cs2 Cr1 Cl5 O4'
_cell_volume   326.76309426
_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  0.70037300  0.73134100  0.40074600  1.0
  Cs  Cs1  1  0.29962700  0.26865900  0.59925400  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.66509400  0.20997200  0.33018900  1.0
  Cl  Cl4  1  0.33490600  0.79002800  0.66981100  1.0
  Cl  Cl5  1  0.10781600  0.86421700  0.21563200  1.0
  Cl  Cl6  1  0.89218400  0.13578300  0.78436800  1.0
  Cl  Cl7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.16121200  0.80489100  0.89929200  1.0
  O  O9  1  0.73808000  0.80489100  0.89929200  1.0
  O  O10  1  0.83878800  0.19510900  0.10070800  1.0
  O  O11  1  0.26192000  0.19510900  0.10070800  1.0
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