MnFe3Co4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202620 · Space group: R-3m (#166)
Basic Information
Formula
MnFe3Co4
MP-ID
mp-3202620
Elements
3
Sites
8
Density
8.2757
g/cm³
Volume
91.94
ų
Cell a
6.9642
Å
Cell b
6.9642
Å
Cell c
6.9642
Å
α Angle
33.56
°
β Angle
33.56
°
γ Angle
33.56
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 45.09 | 2.0106 | 66.9 | (1,0,-1) |
| 45.09 | 2.0106 | 33.5 | (1,-1,0) |
| 45.10 | 2.0104 | 100.0 | (3,3,2) |
| 65.68 | 1.4216 | 9.8 | (2,2,4) |
| 65.68 | 1.4216 | 9.8 | (2,4,2) |
| 65.68 | 1.4216 | 9.8 | (4,2,2) |
| 83.23 | 1.1608 | 4.8 | (1,1,-2) |
| 83.23 | 1.1608 | 4.8 | (1,-2,1) |
| 83.23 | 1.1608 | 4.8 | (2,-1,-1) |
| 83.23 | 1.1608 | 14.3 | (3,4,1) |
| 83.23 | 1.1608 | 14.3 | (4,3,1) |
| 83.24 | 1.1607 | 4.7 | (5,5,6) |
| 83.24 | 1.1607 | 9.4 | (6,5,5) |
Energy Properties
Formation Energy/atom
-0.25133
eV/atom
Energy/atom
-14.10888
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1089
eV/atom
Volume/atom
11.49
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.9260
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.205850
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
7.1000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
0.554%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1046
smaller = more stable mixing
VEC
8.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.680
Family
Co-based Alloy
Matrix Element
Co · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202620
Reference Citation
The crystal structure and related material properties of MnFe3Co4 were obtained from the Materials Project database (MP-ID: mp-3202620, 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_MnFe3Co4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96414674
_cell_length_b 6.96414720
_cell_length_c 6.96414732
_cell_angle_alpha 33.56031889
_cell_angle_beta 33.56031657
_cell_angle_gamma 33.56031397
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe3Co4
_chemical_formula_sum 'Mn1 Fe3 Co4'
_cell_volume 91.94069460
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.25066982 0.25066982 0.25066982 1.0
Fe Fe2 1 0.74933018 0.74933018 0.74933018 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.62338980 0.62338980 0.62338980 1.0
Co Co5 1 0.12654612 0.12654612 0.12654612 1.0
Co Co6 1 0.87345388 0.87345388 0.87345388 1.0
Co Co7 1 0.37661020 0.37661020 0.37661020 1.0
