Cs2MnFe(CN)6

高熵材料 HEA

MP-ID: mp-640345 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2MnFe(CN)6

MP-ID

mp-640345

Elements

Sites

Density

3.4641

g/cm³

Volume

255.36

Å³

Cell a

7.1212

Cell b

7.1212

Cell c

7.1212

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 18)

2θ	d (Å)	I	hkl
17.61	5.0355	4.4	(1,1,0)
25.01	3.5606	100.0	(2,1,1)
30.75	2.9072	21.0	(2,2,2)
35.66	2.5177	36.3	(2,2,0)
40.04	2.2519	7.5	(3,2,1)
44.05	2.0557	34.1	(3,3,2)
51.32	1.7803	19.7	(4,2,2)
54.68	1.6785	5.4	(4,3,3)
57.91	1.5924	24.9	(4,3,1)
61.03	1.5182	4.5	(4,4,2)
64.06	1.4536	5.5	(4,4,4)
69.90	1.3458	23.6	(5,4,3)
75.53	1.2589	2.9	(4,4,0)
78.28	1.2213	3.2	(5,5,4)
81.01	1.1869	10.5	(5,5,2)
83.72	1.1552	1.1	(6,4,4)
86.42	1.1260	7.0	(6,4,2)
89.11	1.0988	4.3	(6,5,3)

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Energy Properties

Formation Energy/atom

-0.27330

eV/atom

Energy/atom

-8.07727

eV/atom

Energy above Hull

0.0183

eV/atom

Uncorrected Energy

-7.9419

eV/atom

Volume/atom

15.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.750

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1584

J/mol·K

Ω Parameter

0.8616

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7426

smaller = more stable mixing

VEC

4.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.057

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8339

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmysf aaadrapy aaadwzkx aaaeuftt aaafjgir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640345

Reference Citation

The crystal structure and related material properties of Cs2MnFe(CN)6 were obtained from the Materials Project database (MP-ID: mp-640345, 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_Cs2MnFe(CN)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12120027
_cell_length_b   7.12120027
_cell_length_c   7.12120027
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2MnFe(CN)6
_chemical_formula_sum   'Cs2 Mn1 Fe1 C6 N6'
_cell_volume   255.35513804
_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
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  C  C4  1  0.81220400  0.18779600  0.18779600  1.0
  C  C5  1  0.81220400  0.18779600  0.81220400  1.0
  C  C6  1  0.81220400  0.81220400  0.18779600  1.0
  C  C7  1  0.18779600  0.18779600  0.81220400  1.0
  C  C8  1  0.18779600  0.81220400  0.18779600  1.0
  C  C9  1  0.18779600  0.81220400  0.81220400  1.0
  N  N10  1  0.30517400  0.69482600  0.69482600  1.0
  N  N11  1  0.30517400  0.30517400  0.69482600  1.0
  N  N12  1  0.69482600  0.30517400  0.30517400  1.0
  N  N13  1  0.69482600  0.30517400  0.69482600  1.0
  N  N14  1  0.69482600  0.69482600  0.30517400  1.0
  N  N15  1  0.30517400  0.69482600  0.30517400  1.0

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