Mn3Fe3(CoO8)2

High-Entropy Materials HEA

MP-ID: mp-768595 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Fe3(CoO8)2

MP-ID

mp-768595

Elements

Sites

Density

4.5093

g/cm³

Volume

260.06

Å³

Cell a

5.8967

Cell b

5.8967

Cell c

8.6761

α Angle

88.91

β Angle

88.91

γ Angle

59.57

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.95	4.4497	36.7	(1,1,-2,1)
20.15	4.4072	77.6	(1,0,-1,1)
20.34	4.3656	71.4	(1,0,-1,-1)
20.34	4.3653	36.8	(1,1,-2,-1)
20.48	4.3370	100.0	(0,0,0,2)
26.65	3.3447	16.0	(1,1,-2,2)
26.87	3.3175	26.3	(1,0,-1,2)
27.17	3.2820	23.5	(1,0,-1,-2)
27.25	3.2732	10.5	(1,1,-2,-2)
35.08	2.5582	11.5	(2,2,-4,0)
35.31	2.5421	23.1	(2,0,-2,0)
35.32	2.5412	9.6	(1,1,-2,3)
35.55	2.5252	18.0	(1,0,-1,3)
35.90	2.5017	18.4	(1,0,-1,-3)
36.01	2.4939	9.3	(1,1,-2,-3)
36.40	2.4684	19.5	(2,2,-4,1)
36.53	2.4597	31.8	(2,1,-3,2)
36.73	2.4467	34.6	(2,0,-2,1)
36.85	2.4393	17.7	(2,2,-4,-1)
36.96	2.4324	34.7	(2,0,-2,-1)
37.03	2.4274	31.0	(1,-1,0,2)
37.20	2.4168	32.8	(2,1,-3,-2)
40.55	2.2249	15.3	(2,2,-4,2)
40.96	2.2036	28.4	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-1.34673

eV/atom

Energy/atom

-7.44382

eV/atom

Energy above Hull

0.1383

eV/atom

Uncorrected Energy

-6.3588

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.4714

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.080750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

19.9025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8070

smaller = more stable mixing

VEC

5.292

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfyq aaaegacc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768595

Reference Citation

The crystal structure and related material properties of Mn3Fe3(CoO8)2 were obtained from the Materials Project database (MP-ID: mp-768595, 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_Mn3Fe3(CoO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89669452
_cell_length_b   5.89669452
_cell_length_c   8.67607233
_cell_angle_alpha   88.91131634
_cell_angle_beta   88.91131634
_cell_angle_gamma   59.57147964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Fe3(CoO8)2
_chemical_formula_sum   'Mn3 Fe3 Co2 O16'
_cell_volume   260.06110795
_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  0.83006100  0.83006100  0.20816400  1.0
  Mn  Mn1  1  0.66066300  0.16840000  0.71082100  1.0
  Mn  Mn2  1  0.16840000  0.66066300  0.71082100  1.0
  Fe  Fe3  1  0.83176300  0.33157100  0.20470300  1.0
  Fe  Fe4  1  0.33157100  0.83176300  0.20470300  1.0
  Fe  Fe5  1  0.16603200  0.16603200  0.70762500  1.0
  Co  Co6  1  0.66753500  0.66753500  0.48935800  1.0
  Co  Co7  1  0.33265500  0.33265500  0.98820700  1.0
  O  O8  1  0.82501500  0.34687100  0.59992500  1.0
  O  O9  1  0.52724400  0.52724400  0.34871600  1.0
  O  O10  1  0.67130700  0.67130700  0.09385400  1.0
  O  O11  1  0.99392200  0.99392200  0.31106200  1.0
  O  O12  1  0.99526800  0.99526800  0.81452200  1.0
  O  O13  1  0.34687100  0.82501500  0.59992500  1.0
  O  O14  1  0.95166100  0.53331700  0.34625400  1.0
  O  O15  1  0.53331700  0.95166100  0.34625400  1.0
  O  O16  1  0.17417900  0.17417900  0.10011800  1.0
  O  O17  1  0.83110800  0.83110800  0.60213400  1.0
  O  O18  1  0.48128000  0.04852400  0.84612700  1.0
  O  O19  1  0.04852400  0.48128000  0.84612700  1.0
  O  O20  1  0.33915000  0.33915000  0.59829900  1.0
  O  O21  1  0.65269400  0.16891300  0.09892200  1.0
  O  O22  1  0.47665200  0.47665200  0.84045900  1.0
  O  O23  1  0.16891300  0.65269400  0.09892200  1.0

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