Mn3Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774347 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Fe(PO4)6

MP-ID

mp-774347

Elements

Sites

Density

2.8586

g/cm³

Volume

459.19

Å³

Cell a

8.7852

Cell b

8.7852

Cell c

8.7852

α Angle

58.16

β Angle

58.16

γ Angle

58.16

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
14.47	6.1210	44.5	(1,1,0)
20.23	4.3892	57.9	(2,1,1)
20.80	4.2697	29.0	(1,0,-1)
24.17	3.6819	100.0	(2,1,0)
24.48	3.6357	3.8	(2,2,2)
29.18	3.0605	50.3	(2,2,0)
32.29	2.7725	15.1	(2,0,-1)
32.34	2.7681	35.8	(3,2,1)
36.11	2.4875	1.5	(0,3,1)
36.11	2.4875	7.4	(3,1,0)
36.45	2.4651	13.9	(2,-1,-1)
41.13	2.1946	1.3	(4,2,2)
42.91	2.1079	5.9	(4,3,2)
43.49	2.0808	1.4	(4,2,1)
44.22	2.0484	1.2	(1,-1,-3)
44.22	2.0484	2.3	(3,1,-1)
44.40	2.0403	2.2	(3,3,0)
44.97	2.0157	3.0	(3,0,-1)
46.53	1.9519	10.8	(4,3,1)
47.35	1.9198	5.8	(3,2,-1)
47.35	1.9198	2.9	(2,3,-1)
48.45	1.8788	4.4	(4,4,2)
49.08	1.8562	1.1	(4,1,0)
49.51	1.8409	4.5	(0,4,2)

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Energy Properties

Formation Energy/atom

-2.17406

eV/atom

Energy/atom

-7.67994

eV/atom

Energy above Hull

0.0743

eV/atom

Uncorrected Energy

-6.9815

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

0.6178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.190%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6915

smaller = more stable mixing

VEC

4.559

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzitd aaadzrjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774347

Reference Citation

The crystal structure and related material properties of Mn3Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774347, 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_Mn3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78523760
_cell_length_b   8.78523805
_cell_length_c   8.78523780
_cell_angle_alpha   58.15645536
_cell_angle_beta   58.15646095
_cell_angle_gamma   58.15646096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Fe(PO4)6
_chemical_formula_sum   'Mn3 Fe1 P6 O24'
_cell_volume   459.19424544
_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  0.14491400  0.14491400  0.14491400  1.0
  Mn  Mn1  1  0.35535100  0.35535100  0.35535100  1.0
  Mn  Mn2  1  0.64580100  0.64580100  0.64580100  1.0
  Fe  Fe3  1  0.85736600  0.85736600  0.85736600  1.0
  P  P4  1  0.03553600  0.75042400  0.46320800  1.0
  P  P5  1  0.46320800  0.03553600  0.75042400  1.0
  P  P6  1  0.75042400  0.46320800  0.03553600  1.0
  P  P7  1  0.25448800  0.53192000  0.96608700  1.0
  P  P8  1  0.53192000  0.96608700  0.25448800  1.0
  P  P9  1  0.96608700  0.25448800  0.53192000  1.0
  O  O10  1  0.13977800  0.27805600  0.50880800  1.0
  O  O11  1  0.27805600  0.50880800  0.13977800  1.0
  O  O12  1  0.06037500  0.92614100  0.27802100  1.0
  O  O13  1  0.50880800  0.13977800  0.27805600  1.0
  O  O14  1  0.22102600  0.57631100  0.43345400  1.0
  O  O15  1  0.01341000  0.77274700  0.63426400  1.0
  O  O16  1  0.27802100  0.06037500  0.92614100  1.0
  O  O17  1  0.43345400  0.22102600  0.57631100  1.0
  O  O18  1  0.57631100  0.43345400  0.22102600  1.0
  O  O19  1  0.22883300  0.35904800  0.98844600  1.0
  O  O20  1  0.08170400  0.71333300  0.94068300  1.0
  O  O21  1  0.35904800  0.98844600  0.22883300  1.0
  O  O22  1  0.63426400  0.01341000  0.77274700  1.0
  O  O23  1  0.92614100  0.27802100  0.06037500  1.0
  O  O24  1  0.77274700  0.63426400  0.01341000  1.0
  O  O25  1  0.43015800  0.55595200  0.78153300  1.0
  O  O26  1  0.55595200  0.78153300  0.43015800  1.0
  O  O27  1  0.71333300  0.94068300  0.08170400  1.0
  O  O28  1  0.98844600  0.22883300  0.35904800  1.0
  O  O29  1  0.78153300  0.43015800  0.55595200  1.0
  O  O30  1  0.48487200  0.86225200  0.72569700  1.0
  O  O31  1  0.94068300  0.08170400  0.71333300  1.0
  O  O32  1  0.72569700  0.48487200  0.86225200  1.0
  O  O33  1  0.86225200  0.72569700  0.48487200  1.0

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