MnFe(PO4)2

High-Entropy Materials HEA

MP-ID: mp-773672 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnFe(PO4)2

MP-ID

mp-773672

Elements

Sites

Density

3.3883

g/cm³

Volume

442.14

Å³

Cell a

8.4999

Cell b

8.6035

Cell c

8.6035

α Angle

60.00

β Angle

59.60

γ Angle

59.60

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
14.65	6.0462	1.9	(1,1,0)
20.65	4.3017	86.2	(0,1,-1)
20.91	4.2493	9.4	(2,1,1)
24.39	3.6500	100.0	(1,1,-1)
25.41	3.5051	17.2	(0,2,0)
29.55	3.0231	9.7	(2,2,0)
32.08	2.7904	17.1	(0,2,-1)
32.96	2.7173	1.8	(1,2,-1)
32.96	2.7173	3.7	(2,3,1)
33.30	2.6908	57.1	(3,2,1)
33.30	2.6908	12.2	(1,-2,-1)
36.17	2.4836	38.7	(1,3,0)
36.32	2.4734	2.9	(1,1,-2)
36.78	2.4435	1.3	(3,1,0)
38.67	2.3282	1.6	(2,2,-1)
42.01	2.1509	1.0	(0,2,-2)
42.55	2.1247	6.4	(4,2,2)
42.55	2.1247	3.2	(2,-2,0)
44.10	2.0534	2.6	(1,2,-2)
44.69	2.0277	4.3	(4,2,1)
44.98	2.0154	5.4	(3,0,3)
47.74	1.9050	21.3	(3,2,-1)
47.74	1.9050	10.7	(1,-2,-3)
49.29	1.8488	4.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.30974

eV/atom

Energy/atom

-7.98030

eV/atom

Energy above Hull

0.0879

eV/atom

Uncorrected Energy

-7.1953

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.0122

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0396

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056630

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.6833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7239

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.389

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhow aaadziwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773672

Reference Citation

The crystal structure and related material properties of MnFe(PO4)2 were obtained from the Materials Project database (MP-ID: mp-773672, 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_MnFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49985308
_cell_length_b   8.60346214
_cell_length_c   8.60346236
_cell_angle_alpha   60.00000397
_cell_angle_beta   59.59594567
_cell_angle_gamma   59.59594377
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe(PO4)2
_chemical_formula_sum   'Mn3 Fe3 P6 O24'
_cell_volume   442.14366733
_cell_formula_units_Z   3
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  0.07446700  0.64184500  0.64184500  1.0
  Mn  Mn1  1  0.43296200  0.85567900  0.85567900  1.0
  Mn  Mn2  1  0.92696500  0.35767900  0.35767900  1.0
  Fe  Fe3  1  0.99965200  0.00011600  0.00011600  1.0
  Fe  Fe4  1  0.56358600  0.14547100  0.14547100  1.0
  Fe  Fe5  1  0.50249600  0.49916800  0.49916800  1.0
  P  P6  1  0.24529700  0.25103200  0.54579200  1.0
  P  P7  1  0.24529700  0.95787900  0.25103200  1.0
  P  P8  1  0.24529700  0.54579200  0.95787900  1.0
  P  P9  1  0.75472500  0.45707900  0.03922700  1.0
  P  P10  1  0.75472500  0.03922700  0.74896900  1.0
  P  P11  1  0.75472500  0.74896900  0.45707900  1.0
  O  O12  1  0.06041600  0.11578900  0.31187800  1.0
  O  O13  1  0.06041600  0.51191800  0.11578900  1.0
  O  O14  1  0.06041600  0.31187800  0.51191800  1.0
  O  O15  1  0.21820400  0.09218200  0.74836200  1.0
  O  O16  1  0.43120200  0.18561800  0.38949100  1.0
  O  O17  1  0.27049500  0.41176300  0.56003200  1.0
  O  O18  1  0.21820400  0.94125000  0.09218200  1.0
  O  O19  1  0.27049500  0.75771000  0.41176300  1.0
  O  O20  1  0.56759600  0.60923400  0.00620300  1.0
  O  O21  1  0.27049500  0.56003200  0.75771000  1.0
  O  O22  1  0.78323400  0.25476300  0.05232500  1.0
  O  O23  1  0.56759600  0.00620300  0.81696700  1.0
  O  O24  1  0.43120200  0.99369000  0.18561800  1.0
  O  O25  1  0.21820400  0.74836200  0.94125000  1.0
  O  O26  1  0.72953000  0.44417900  0.23820300  1.0
  O  O27  1  0.43120200  0.38949100  0.99369000  1.0
  O  O28  1  0.72953000  0.23820300  0.58808800  1.0
  O  O29  1  0.78323400  0.05232500  0.90967700  1.0
  O  O30  1  0.72953000  0.58808800  0.44417900  1.0
  O  O31  1  0.56759600  0.81696700  0.60923400  1.0
  O  O32  1  0.78323400  0.90967700  0.25476300  1.0
  O  O33  1  0.93925600  0.68083700  0.49690700  1.0
  O  O34  1  0.93925600  0.49690700  0.88300000  1.0
  O  O35  1  0.93925600  0.88300000  0.68083700  1.0

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