MnFe2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-849505 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

MnFe2(PO4)3

MP-ID

mp-849505

Elements

Sites

Density

3.3159

g/cm³

Volume

452.24

Å³

Cell a

8.5706

Cell b

8.5706

Cell c

8.5706

α Angle

60.71

β Angle

60.71

γ Angle

60.71

Space Group

R-3c

Point Group

-3m

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
20.51	4.3309	100.0	(1,0,-1)
20.73	4.2848	14.0	(2,1,1)
24.20	3.6772	40.1	(1,0,2)
24.20	3.6772	80.3	(2,1,0)
25.23	3.5298	16.9	(2,0,0)
29.32	3.0460	11.2	(2,2,0)
31.85	2.8095	18.3	(2,0,-1)
32.73	2.7361	4.3	(2,1,-1)
33.02	2.7128	88.0	(3,2,1)
35.92	2.5004	15.7	(1,1,-2)
35.92	2.5004	31.4	(2,-1,-1)
36.05	2.4915	4.6	(3,1,0)
38.37	2.3457	1.6	(3,2,0)
41.71	2.1654	1.9	(2,0,-2)
42.18	2.1424	3.2	(2,2,4)
42.18	2.1424	6.5	(4,2,2)
43.78	2.0677	2.9	(3,1,-1)
44.07	2.0551	1.1	(4,2,1)
44.29	2.0451	1.7	(3,2,4)
44.29	2.0451	3.4	(4,3,2)
44.62	2.0307	1.7	(1,1,4)
44.62	2.0307	6.4	(3,3,0)
47.34	1.9203	34.0	(4,3,1)
48.91	1.8622	1.9	(1,0,4)

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Energy Properties

Formation Energy/atom

-2.32649

eV/atom

Energy/atom

-7.97782

eV/atom

Energy above Hull

0.0558

eV/atom

Uncorrected Energy

-7.1765

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0127

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061940

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.6946

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7103

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzobc aaadzhdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849505

Reference Citation

The crystal structure and related material properties of MnFe2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-849505, 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_MnFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57055577
_cell_length_b   8.57055577
_cell_length_c   8.57055669
_cell_angle_alpha   60.70533223
_cell_angle_beta   60.70533223
_cell_angle_gamma   60.70532970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2(PO4)3
_chemical_formula_sum   'Mn2 Fe4 P6 O24'
_cell_volume   452.24215315
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.85457200  0.85457200  0.85457200  1.0
  Fe  Fe3  1  0.64542800  0.64542800  0.64542800  1.0
  Fe  Fe4  1  0.35457200  0.35457200  0.35457200  1.0
  Fe  Fe5  1  0.14542800  0.14542800  0.14542800  1.0
  P  P6  1  0.95460000  0.25000000  0.54540000  1.0
  P  P7  1  0.54540000  0.95460000  0.25000000  1.0
  P  P8  1  0.25000000  0.54540000  0.95460000  1.0
  P  P9  1  0.75000000  0.45460000  0.04540000  1.0
  P  P10  1  0.45460000  0.04540000  0.75000000  1.0
  P  P11  1  0.04540000  0.75000000  0.45460000  1.0
  O  O12  1  0.89031400  0.68185200  0.49538500  1.0
  O  O13  1  0.68185200  0.49538500  0.89031400  1.0
  O  O14  1  0.94045400  0.08998700  0.74261700  1.0
  O  O15  1  0.49538500  0.89031400  0.68185200  1.0
  O  O16  1  0.99538500  0.18185200  0.39031400  1.0
  O  O17  1  0.75738300  0.41001300  0.55954600  1.0
  O  O18  1  0.74261700  0.94045400  0.08998700  1.0
  O  O19  1  0.55954600  0.75738300  0.41001300  1.0
  O  O20  1  0.81814800  0.60968600  0.00461500  1.0
  O  O21  1  0.41001300  0.55954600  0.75738300  1.0
  O  O22  1  0.91001300  0.25738300  0.05954600  1.0
  O  O23  1  0.60968600  0.00461500  0.81814800  1.0
  O  O24  1  0.39031400  0.99538500  0.18185200  1.0
  O  O25  1  0.08998700  0.74261700  0.94045400  1.0
  O  O26  1  0.58998700  0.44045400  0.24261700  1.0
  O  O27  1  0.18185200  0.39031400  0.99538500  1.0
  O  O28  1  0.44045400  0.24261700  0.58998700  1.0
  O  O29  1  0.25738300  0.05954600  0.91001300  1.0
  O  O30  1  0.24261700  0.58998700  0.44045400  1.0
  O  O31  1  0.00461500  0.81814800  0.60968600  1.0
  O  O32  1  0.50461500  0.10968600  0.31814800  1.0
  O  O33  1  0.05954600  0.91001300  0.25738300  1.0
  O  O34  1  0.31814800  0.50461500  0.10968600  1.0
  O  O35  1  0.10968600  0.31814800  0.50461500  1.0

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