MnFe3Co2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758013 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnFe3Co2(PO4)6

MP-ID

mp-758013

Elements

Sites

Density

3.4592

g/cm³

Volume

436.91

Å³

Cell a

8.4179

Cell b

8.6204

Cell c

8.6204

α Angle

60.00

β Angle

59.20

γ Angle

59.20

Space Group

Point Group

Crystal System

Trigonal

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
14.71	6.0209	2.9	(1,1,0)
20.61	4.3102	100.0	(1,2,1)
21.12	4.2065	9.8	(2,1,1)
24.46	3.6388	70.3	(2,2,1)
24.46	3.6388	35.1	(0,2,1)
25.41	3.5047	18.7	(2,2,2)
29.68	3.0105	8.5	(2,2,0)
32.02	2.7950	16.9	(2,3,2)
32.94	2.7192	6.1	(2,3,1)
33.61	2.6668	77.2	(3,2,1)
36.09	2.4885	44.4	(2,3,3)
36.40	2.4681	3.6	(3,3,2)
37.32	2.4096	1.5	(3,1,0)
38.82	2.3195	1.3	(0,3,2)
41.92	2.1551	1.4	(2,4,2)
43.00	2.1033	10.8	(4,2,2)
44.09	2.0541	2.6	(3,4,2)
45.18	2.0070	7.0	(3,3,0)
45.26	2.0036	4.5	(4,2,1)
48.14	1.8902	11.5	(4,3,1)
48.14	1.8902	23.0	(3,-1,2)
49.37	1.8458	5.5	(4,4,3)
49.66	1.8358	1.1	(2,4,0)
50.14	1.8194	9.8	(4,4,2)

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Energy Properties

Formation Energy/atom

-2.23503

eV/atom

Energy/atom

-7.79289

eV/atom

Energy above Hull

0.0549

eV/atom

Uncorrected Energy

-7.0096

eV/atom

Volume/atom

12.14

Å³

c/a Ratio

1.0241

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057220

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

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.2832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.907%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6920

smaller = more stable mixing

VEC

4.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabywjj aaadrrja aaadzgqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758013

Reference Citation

The crystal structure and related material properties of MnFe3Co2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758013, 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_MnFe3Co2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41791722
_cell_length_b   8.62042344
_cell_length_c   8.62042333
_cell_angle_alpha   59.99999864
_cell_angle_beta   59.20097229
_cell_angle_gamma   59.20096830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe3Co2(PO4)6
_chemical_formula_sum   'Mn1 Fe3 Co2 P6 O24'
_cell_volume   436.91278819
_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  0.57634300  0.14121900  0.14121900  1.0
  Fe  Fe1  1  0.06403700  0.64532100  0.64532100  1.0
  Fe  Fe2  1  0.43173200  0.85608900  0.85608900  1.0
  Fe  Fe3  1  0.93277700  0.35574100  0.35574100  1.0
  Co  Co4  1  0.00544000  0.99818700  0.99818700  1.0
  Co  Co5  1  0.49861400  0.50046200  0.50046200  1.0
  P  P6  1  0.25331600  0.25131000  0.53937700  1.0
  P  P7  1  0.25331600  0.95599800  0.25131000  1.0
  P  P8  1  0.25331600  0.53937700  0.95599800  1.0
  P  P9  1  0.74476700  0.45401800  0.04832700  1.0
  P  P10  1  0.74476700  0.04832700  0.75288900  1.0
  P  P11  1  0.74476700  0.75288900  0.45401800  1.0
  O  O12  1  0.06759800  0.10873900  0.32552700  1.0
  O  O13  1  0.06759800  0.49813600  0.10873900  1.0
  O  O14  1  0.06759800  0.32552700  0.49813600  1.0
  O  O15  1  0.22311100  0.09344000  0.74027300  1.0
  O  O16  1  0.43996800  0.18367800  0.37839700  1.0
  O  O17  1  0.28432900  0.40700200  0.55491300  1.0
  O  O18  1  0.22311100  0.94317500  0.09344000  1.0
  O  O19  1  0.28432900  0.75375700  0.40700200  1.0
  O  O20  1  0.56041900  0.60928400  0.00637800  1.0
  O  O21  1  0.28432900  0.55491300  0.75375700  1.0
  O  O22  1  0.77282200  0.25103800  0.06151400  1.0
  O  O23  1  0.56041900  0.00637800  0.82391900  1.0
  O  O24  1  0.43996800  0.99795700  0.18367800  1.0
  O  O25  1  0.22311100  0.74027300  0.94317500  1.0
  O  O26  1  0.71822400  0.43562900  0.24912100  1.0
  O  O27  1  0.43996800  0.37839700  0.99795700  1.0
  O  O28  1  0.71822400  0.24912100  0.59702600  1.0
  O  O29  1  0.77282200  0.06151400  0.91462600  1.0
  O  O30  1  0.71822400  0.59702600  0.43562900  1.0
  O  O31  1  0.56041900  0.82391900  0.60928400  1.0
  O  O32  1  0.77282200  0.91462600  0.25103800  1.0
  O  O33  1  0.93246600  0.68736500  0.48976200  1.0
  O  O34  1  0.93246600  0.48976200  0.89040700  1.0
  O  O35  1  0.93246600  0.89040700  0.68736500  1.0

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