Mn2Fe3Cu(PO4)6

High-Entropy Materials HEA

MP-ID: mp-767774 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2Fe3Cu(PO4)6

MP-ID

mp-767774

Elements

Sites

Density

3.3619

g/cm³

Volume

449.87

Å³

Cell a

8.5479

Cell b

8.5479

Cell c

8.5479

α Angle

60.83

β Angle

60.83

γ Angle

60.83

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
20.52	4.3272	88.4	(1,0,-1)
20.79	4.2733	4.5	(1,2,1)
20.79	4.2733	9.0	(2,1,1)
24.24	3.6713	100.0	(2,1,0)
25.26	3.5257	13.4	(2,0,0)
29.37	3.0406	11.0	(2,2,0)
31.88	2.8069	15.6	(2,0,-1)
32.76	2.7333	3.6	(2,1,-1)
33.10	2.7060	37.7	(3,2,1)
33.10	2.7060	37.8	(3,1,2)
35.95	2.4983	41.8	(2,-1,-1)
36.10	2.4878	4.4	(3,1,0)
38.44	2.3417	1.6	(3,2,0)
41.75	2.1636	1.9	(2,0,-2)
42.30	2.1367	8.6	(4,2,2)
43.83	2.0654	1.1	(3,1,-1)
43.83	2.0654	1.3	(3,-1,1)
44.16	2.0507	1.2	(4,2,1)
44.43	2.0391	4.3	(4,3,2)
44.71	2.0270	5.0	(3,3,0)
44.71	2.0270	2.5	(1,1,4)
47.46	1.9158	14.6	(4,3,1)
47.46	1.9158	14.8	(4,1,3)
48.98	1.8596	3.8	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.23797

eV/atom

Energy/atom

-7.76790

eV/atom

Energy above Hull

0.0711

eV/atom

Uncorrected Energy

-7.0292

eV/atom

Volume/atom

12.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0037

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.046690

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

0.8299

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7074

smaller = more stable mixing

VEC

4.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.762

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfbx aaadznha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767774

Reference Citation

The crystal structure and related material properties of Mn2Fe3Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-767774, 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_Mn2Fe3Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54793071
_cell_length_b   8.54793104
_cell_length_c   8.54793022
_cell_angle_alpha   60.82612711
_cell_angle_beta   60.82613067
_cell_angle_gamma   60.82612610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Fe3Cu(PO4)6
_chemical_formula_sum   'Mn2 Fe3 Cu1 P6 O24'
_cell_volume   449.86740073
_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  0.99934900  0.99934900  0.99934900  1.0
  Mn  Mn1  1  0.49967600  0.49967600  0.49967600  1.0
  Fe  Fe2  1  0.14491600  0.14491600  0.14491600  1.0
  Fe  Fe3  1  0.35377100  0.35377100  0.35377100  1.0
  Fe  Fe4  1  0.64524600  0.64524600  0.64524600  1.0
  Cu  Cu5  1  0.85487700  0.85487700  0.85487700  1.0
  P  P6  1  0.04557600  0.74988700  0.45486600  1.0
  P  P7  1  0.45486600  0.04557600  0.74988700  1.0
  P  P8  1  0.74988700  0.45486600  0.04557600  1.0
  P  P9  1  0.24968100  0.54447000  0.95408200  1.0
  P  P10  1  0.54447000  0.95408200  0.24968100  1.0
  P  P11  1  0.95408200  0.24968100  0.54447000  1.0
  O  O12  1  0.10957100  0.31821600  0.50362400  1.0
  O  O13  1  0.31821600  0.50362400  0.10957100  1.0
  O  O14  1  0.05845900  0.91014500  0.25756800  1.0
  O  O15  1  0.50362400  0.10957100  0.31821600  1.0
  O  O16  1  0.01685000  0.81320200  0.60929000  1.0
  O  O17  1  0.24361100  0.58957300  0.43705100  1.0
  O  O18  1  0.25756800  0.05845900  0.91014500  1.0
  O  O19  1  0.43705100  0.24361100  0.58957300  1.0
  O  O20  1  0.18309100  0.38876800  0.99382600  1.0
  O  O21  1  0.58957300  0.43705100  0.24361100  1.0
  O  O22  1  0.08925500  0.74152900  0.94490500  1.0
  O  O23  1  0.38876800  0.99382600  0.18309100  1.0
  O  O24  1  0.60929000  0.01685000  0.81320200  1.0
  O  O25  1  0.91014500  0.25756800  0.05845900  1.0
  O  O26  1  0.40945600  0.55982600  0.75654800  1.0
  O  O27  1  0.81320200  0.60929000  0.01685000  1.0
  O  O28  1  0.55982600  0.75654800  0.40945600  1.0
  O  O29  1  0.74152900  0.94490500  0.08925500  1.0
  O  O30  1  0.75654800  0.40945600  0.55982600  1.0
  O  O31  1  0.99382600  0.18309100  0.38876800  1.0
  O  O32  1  0.49687300  0.88879100  0.68357700  1.0
  O  O33  1  0.94490500  0.08925500  0.74152900  1.0
  O  O34  1  0.68357700  0.49687300  0.88879100  1.0
  O  O35  1  0.88879100  0.68357700  0.49687300  1.0

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