Mn2Fe3Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758084 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2Fe3Co(PO4)6

MP-ID

mp-758084

Elements

Sites

Density

3.3861

g/cm³

Volume

444.39

Å³

Cell a

8.5302

Cell b

8.5302

Cell c

8.5302

α Angle

60.55

β Angle

60.55

γ Angle

60.55

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
20.65	4.3008	88.5	(1,0,-1)
20.83	4.2648	13.7	(2,1,1)
24.35	3.6551	100.0	(2,1,0)
25.40	3.5066	15.0	(2,0,0)
29.50	3.0283	11.4	(2,2,0)
32.08	2.7901	16.4	(2,0,-1)
32.96	2.7178	4.5	(2,1,-1)
33.19	2.6995	71.1	(3,2,1)
36.18	2.4831	26.3	(2,-1,-1)
36.18	2.4831	13.1	(1,1,-2)
36.28	2.4761	4.2	(3,1,0)
36.60	2.4555	1.4	(3,3,2)
42.02	2.1504	1.8	(2,0,-2)
42.39	2.1324	6.2	(4,2,2)
42.39	2.1324	3.1	(2,2,4)
44.09	2.0539	2.6	(3,1,-1)
44.49	2.0363	4.4	(4,3,2)
44.90	2.0189	6.5	(4,1,1)
47.60	1.9105	10.4	(4,3,1)
47.60	1.9105	20.7	(4,1,3)
49.24	1.8505	3.1	(4,1,0)
49.24	1.8505	1.5	(1,0,4)
49.74	1.8332	2.1	(2,2,-2)
49.90	1.8275	27.0	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.27504

eV/atom

Energy/atom

-7.88925

eV/atom

Energy above Hull

0.0688

eV/atom

Uncorrected Energy

-7.1051

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060760

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

0.9233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7082

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.488

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtnkn aaadznpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758084

Reference Citation

The crystal structure and related material properties of Mn2Fe3Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758084, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mn2Fe3Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53015647
_cell_length_b   8.53015647
_cell_length_c   8.53015577
_cell_angle_alpha   60.55474986
_cell_angle_beta   60.55474986
_cell_angle_gamma   60.55475031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Fe3Co(PO4)6
_chemical_formula_sum   'Mn2 Fe3 Co1 P6 O24'
_cell_volume   444.39079911
_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  0.99984900  0.99984900  0.99984900  1.0
  Mn  Mn1  1  0.50025500  0.50025500  0.50025500  1.0
  Fe  Fe2  1  0.64618800  0.64618800  0.64618800  1.0
  Fe  Fe3  1  0.85605800  0.85605800  0.85605800  1.0
  Fe  Fe4  1  0.35520200  0.35520200  0.35520200  1.0
  Co  Co5  1  0.14081500  0.14081500  0.14081500  1.0
  P  P6  1  0.95834500  0.24943200  0.53664200  1.0
  P  P7  1  0.53664200  0.95834500  0.24943200  1.0
  P  P8  1  0.24943200  0.53664200  0.95834500  1.0
  P  P9  1  0.75442400  0.45436400  0.04721800  1.0
  P  P10  1  0.45436400  0.04721800  0.75442400  1.0
  P  P11  1  0.04721800  0.75442400  0.45436400  1.0
  O  O12  1  0.50007300  0.10963100  0.32070400  1.0
  O  O13  1  0.32070400  0.50007300  0.10963100  1.0
  O  O14  1  0.10963100  0.32070400  0.50007300  1.0
  O  O15  1  0.94391300  0.08950200  0.73567300  1.0
  O  O16  1  0.99488100  0.18544800  0.37910600  1.0
  O  O17  1  0.75843500  0.41026600  0.55500200  1.0
  O  O18  1  0.73567300  0.94391300  0.08950200  1.0
  O  O19  1  0.55500200  0.75843500  0.41026600  1.0
  O  O20  1  0.81854400  0.61137300  0.00746800  1.0
  O  O21  1  0.41026600  0.55500200  0.75843500  1.0
  O  O22  1  0.91754200  0.25522300  0.06243200  1.0
  O  O23  1  0.61137300  0.00746800  0.81854400  1.0
  O  O24  1  0.37910600  0.99488100  0.18544800  1.0
  O  O25  1  0.08950200  0.73567300  0.94391300  1.0
  O  O26  1  0.59311900  0.43726000  0.24532400  1.0
  O  O27  1  0.18544800  0.37910600  0.99488100  1.0
  O  O28  1  0.43726000  0.24532400  0.59311900  1.0
  O  O29  1  0.25522300  0.06243200  0.91754200  1.0
  O  O30  1  0.24532400  0.59311900  0.43726000  1.0
  O  O31  1  0.00746800  0.81854400  0.61137300  1.0
  O  O32  1  0.06243200  0.91754200  0.25522300  1.0
  O  O33  1  0.89070800  0.69034700  0.48923600  1.0
  O  O34  1  0.69034700  0.48923600  0.89070800  1.0
  O  O35  1  0.48923600  0.89070800  0.69034700  1.0

Get direct link