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CsMnCr(CN)6

High-Entropy Materials HEA

MP-ID: mp-505752 · Space group: F-43m (#216)

Basic Information

Formula
CsMnCr(CN)6
MP-ID
mp-505752
Elements
5
Sites
15
Density
2.0663
g/cm³
Volume
318.19
ų
Cell a
7.6631
Å
Cell b
7.6631
Å
Cell c
7.6631
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
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
14.16 6.2569 78.9 (1,1,1)
16.36 5.4186 7.9 (1,1,0)
23.21 3.8315 100.0 (2,1,1)
27.29 3.2675 50.2 (2,2,1)
28.53 3.1284 17.4 (2,2,2)
33.06 2.7093 55.4 (2,2,0)
36.13 2.4862 23.6 (3,2,2)
40.79 2.2121 31.6 (3,3,2)
43.39 2.0856 18.7 (3,3,1)
47.46 1.9158 28.5 (4,2,2)
49.78 1.8318 18.8 (4,3,2)
50.53 1.8062 1.5 (4,3,3)
53.48 1.7135 30.3 (4,3,1)
55.61 1.6527 6.7 (4,4,3)
56.31 1.6338 1.9 (4,4,2)
59.06 1.5642 7.5 (4,4,4)
61.06 1.5175 10.3 (5,2,2)
64.33 1.4482 26.5 (5,2,1)
66.24 1.4109 12.1 (5,4,2)
69.37 1.3547 3.8 (4,4,0)
71.22 1.3240 3.3 (5,5,3)
74.26 1.2772 11.0 (5,5,2)
76.06 1.2514 6.3 (5,5,5)
79.03 1.2116 8.4 (6,4,2)
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Energy Properties

Formation Energy/atom
-0.05825
eV/atom
Energy/atom
-8.40083
eV/atom
Energy above Hull
0.2404
eV/atom
Uncorrected Energy
-8.2564
eV/atom
Volume/atom
21.21
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
2.0000
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.006290
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.800

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2746
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5974
J/mol·K
Ω Parameter
0.5908
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.810%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6479
smaller = more stable mixing
VEC
4.533
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.669
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7920
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-505752
Reference Citation

The crystal structure and related material properties of CsMnCr(CN)6 were obtained from the Materials Project database (MP-ID: mp-505752, 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_CsMnCr(CN)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66304771
_cell_length_b   7.66304771
_cell_length_c   7.66304771
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMnCr(CN)6
_chemical_formula_sum   'Cs1 Mn1 Cr1 C6 N6'
_cell_volume   318.19224480
_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
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  C  C3  1  0.31152900  0.68847100  0.31152900  1.0
  C  C4  1  0.68847100  0.31152900  0.31152900  1.0
  C  C5  1  0.31152900  0.68847100  0.68847100  1.0
  C  C6  1  0.68847100  0.31152900  0.68847100  1.0
  C  C7  1  0.31152900  0.31152900  0.68847100  1.0
  C  C8  1  0.68847100  0.68847100  0.31152900  1.0
  N  N9  1  0.20323900  0.79676100  0.20323900  1.0
  N  N10  1  0.79676100  0.20323900  0.20323900  1.0
  N  N11  1  0.20323900  0.79676100  0.79676100  1.0
  N  N12  1  0.79676100  0.20323900  0.79676100  1.0
  N  N13  1  0.20323900  0.20323900  0.79676100  1.0
  N  N14  1  0.79676100  0.79676100  0.20323900  1.0
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