Mn3Fe2Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757452 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Fe2Co(PO4)6

MP-ID

mp-757452

Elements

Sites

Density

3.4749

g/cm³

Volume

432.60

Å³

Cell a

8.4441

Cell b

8.4441

Cell c

8.4441

α Angle

60.71

β Angle

60.71

γ Angle

60.71

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
14.76	6.0024	2.3	(1,1,0)
20.82	4.2675	92.9	(1,0,-1)
21.04	4.2216	12.8	(2,1,1)
24.57	3.6232	100.0	(2,1,0)
25.61	3.4781	19.0	(2,0,0)
29.77	3.0012	12.3	(2,2,0)
32.34	2.7683	18.2	(2,0,-1)
33.23	2.6961	6.8	(2,1,-1)
33.53	2.6728	65.3	(3,2,1)
36.47	2.4639	39.0	(2,-1,-1)
36.60	2.4549	3.0	(3,1,0)
37.01	2.4287	2.7	(3,3,2)
42.36	2.1338	1.7	(2,0,-2)
42.84	2.1108	11.2	(4,2,2)
44.47	2.0374	2.8	(3,1,-1)
44.76	2.0248	1.4	(4,2,1)
44.99	2.0149	4.7	(4,3,2)
45.33	2.0008	5.3	(4,1,1)
48.09	1.8920	36.3	(4,3,1)
49.69	1.8349	4.7	(4,1,0)
50.16	1.8188	2.0	(2,2,-2)
50.37	1.8116	16.3	(4,2,0)
50.37	1.8116	8.1	(2,0,4)
53.45	1.7143	3.9	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.24059

eV/atom

Energy/atom

-7.87401

eV/atom

Energy above Hull

0.1186

eV/atom

Uncorrected Energy

-7.1062

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046230

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

0.8953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.048%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7219

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.519

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywlr aaadzqvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757452

Reference Citation

The crystal structure and related material properties of Mn3Fe2Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757452, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mn3Fe2Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44407304
_cell_length_b   8.44407304
_cell_length_c   8.44407266
_cell_angle_alpha   60.71403065
_cell_angle_beta   60.71403065
_cell_angle_gamma   60.71403247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Fe2Co(PO4)6
_chemical_formula_sum   'Mn3 Fe2 Co1 P6 O24'
_cell_volume   432.59699112
_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  0.64133600  0.64133600  0.64133600  1.0
  Mn  Mn1  1  0.85877300  0.85877300  0.85877300  1.0
  Mn  Mn2  1  0.35802700  0.35802700  0.35802700  1.0
  Fe  Fe3  1  0.00095900  0.00095900  0.00095900  1.0
  Fe  Fe4  1  0.49926300  0.49926300  0.49926300  1.0
  Co  Co5  1  0.14035700  0.14035700  0.14035700  1.0
  P  P6  1  0.96065100  0.24838300  0.53958800  1.0
  P  P7  1  0.53958800  0.96065100  0.24838300  1.0
  P  P8  1  0.24838300  0.53958800  0.96065100  1.0
  P  P9  1  0.75216000  0.45832800  0.03967300  1.0
  P  P10  1  0.45832800  0.03967300  0.75216000  1.0
  P  P11  1  0.03967300  0.75216000  0.45832800  1.0
  O  O12  1  0.50990300  0.11773000  0.31097300  1.0
  O  O13  1  0.31097300  0.50990300  0.11773000  1.0
  O  O14  1  0.11773000  0.31097300  0.50990300  1.0
  O  O15  1  0.94140700  0.08912200  0.74364500  1.0
  O  O16  1  0.99109000  0.18614700  0.38303000  1.0
  O  O17  1  0.75897700  0.41287100  0.55795600  1.0
  O  O18  1  0.74364500  0.94140700  0.08912200  1.0
  O  O19  1  0.55795600  0.75897700  0.41287100  1.0
  O  O20  1  0.81311400  0.61731400  0.00757100  1.0
  O  O21  1  0.41287100  0.55795600  0.75897700  1.0
  O  O22  1  0.91588000  0.25796300  0.05544700  1.0
  O  O23  1  0.61731400  0.00757100  0.81311400  1.0
  O  O24  1  0.38303000  0.99109000  0.18614700  1.0
  O  O25  1  0.08912200  0.74364500  0.94140700  1.0
  O  O26  1  0.58666900  0.44560200  0.23785500  1.0
  O  O27  1  0.18614700  0.38303000  0.99109000  1.0
  O  O28  1  0.44560200  0.23785500  0.58666900  1.0
  O  O29  1  0.25796300  0.05544700  0.91588000  1.0
  O  O30  1  0.23785500  0.58666900  0.44560200  1.0
  O  O31  1  0.00757100  0.81311400  0.61731400  1.0
  O  O32  1  0.05544700  0.91588000  0.25796300  1.0
  O  O33  1  0.88313100  0.68348300  0.49562200  1.0
  O  O34  1  0.68348300  0.49562200  0.88313100  1.0
  O  O35  1  0.49562200  0.88313100  0.68348300  1.0

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