MnFe(PO4)2

High-Entropy Materials HEA

MP-ID: mp-773671 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnFe(PO4)2

MP-ID

mp-773671

Elements

Sites

Density

3.3180

g/cm³

Volume

451.50

Å³

Cell a

8.5935

Cell b

8.5935

Cell c

8.5935

α Angle

60.27

β Angle

60.27

γ Angle

60.27

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
20.59	4.3144	83.5	(1,0,-1)
20.67	4.2967	11.9	(2,1,1)
24.23	3.6731	100.0	(2,1,0)
25.30	3.5203	14.1	(2,0,0)
29.34	3.0445	11.0	(2,2,0)
31.97	2.7993	16.0	(2,0,-1)
32.84	2.7276	1.5	(2,1,-1)
32.84	2.7276	2.9	(2,-1,1)
32.95	2.7186	72.7	(3,2,1)
36.06	2.4909	37.6	(2,-1,-1)
36.11	2.4875	3.0	(3,1,0)
36.26	2.4773	1.1	(3,3,2)
41.88	2.1572	1.5	(2,0,-2)
42.06	2.1483	8.1	(4,2,2)
43.92	2.0616	1.8	(3,1,-1)
44.03	2.0567	1.1	(4,1,2)
44.11	2.0529	1.5	(4,3,2)
44.11	2.0529	3.0	(4,2,3)
44.65	2.0296	6.7	(3,3,0)
47.27	1.9231	28.8	(4,3,1)
49.01	1.8587	2.8	(4,1,0)
49.01	1.8587	1.4	(4,0,1)
49.56	1.8393	2.1	(2,2,-2)
49.64	1.8366	27.4	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.35157

eV/atom

Energy/atom

-8.02212

eV/atom

Energy above Hull

0.0461

eV/atom

Uncorrected Energy

-7.2371

eV/atom

Volume/atom

12.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.0403

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059890

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)

aaabuidq aaadzsjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773671

Reference Citation

The crystal structure and related material properties of MnFe(PO4)2 were obtained from the Materials Project database (MP-ID: mp-773671, 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_MnFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59346222
_cell_length_b   8.59346222
_cell_length_c   8.59346206
_cell_angle_alpha   60.27252915
_cell_angle_beta   60.27252915
_cell_angle_gamma   60.27252349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe(PO4)2
_chemical_formula_sum   'Mn3 Fe3 P6 O24'
_cell_volume   451.50242217
_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  0.99789500  0.99789500  0.99789500  1.0
  Mn  Mn1  1  0.14358500  0.14358500  0.14358500  1.0
  Mn  Mn2  1  0.49996800  0.49996800  0.49996800  1.0
  Fe  Fe3  1  0.64605100  0.64605100  0.64605100  1.0
  Fe  Fe4  1  0.85494100  0.85494100  0.85494100  1.0
  Fe  Fe5  1  0.35500900  0.35500900  0.35500900  1.0
  P  P6  1  0.95728500  0.25110900  0.53910800  1.0
  P  P7  1  0.53910800  0.95728500  0.25110900  1.0
  P  P8  1  0.25110900  0.53910800  0.95728500  1.0
  P  P9  1  0.75270000  0.45570200  0.04662100  1.0
  P  P10  1  0.45570200  0.04662100  0.75270000  1.0
  P  P11  1  0.04662100  0.75270000  0.45570200  1.0
  O  O12  1  0.50050000  0.11098500  0.31843400  1.0
  O  O13  1  0.31843400  0.50050000  0.11098500  1.0
  O  O14  1  0.11098500  0.31843400  0.50050000  1.0
  O  O15  1  0.94306600  0.08847600  0.73410100  1.0
  O  O16  1  0.99551100  0.18943600  0.37900600  1.0
  O  O17  1  0.76026000  0.41235000  0.55400600  1.0
  O  O18  1  0.73410100  0.94306600  0.08847600  1.0
  O  O19  1  0.55400600  0.76026000  0.41235000  1.0
  O  O20  1  0.81470100  0.61235500  0.00786600  1.0
  O  O21  1  0.41235000  0.55400600  0.76026000  1.0
  O  O22  1  0.91852600  0.25793300  0.06013300  1.0
  O  O23  1  0.61235500  0.00786600  0.81470100  1.0
  O  O24  1  0.37900600  0.99551100  0.18943600  1.0
  O  O25  1  0.08847600  0.73410100  0.94306600  1.0
  O  O26  1  0.59239800  0.43560600  0.24341600  1.0
  O  O27  1  0.18943600  0.37900600  0.99551100  1.0
  O  O28  1  0.43560600  0.24341600  0.59239800  1.0
  O  O29  1  0.25793300  0.06013300  0.91852600  1.0
  O  O30  1  0.24341600  0.59239800  0.43560600  1.0
  O  O31  1  0.00786600  0.81470100  0.61235500  1.0
  O  O32  1  0.06013400  0.91852600  0.25793300  1.0
  O  O33  1  0.88833400  0.69358300  0.48905600  1.0
  O  O34  1  0.69358300  0.48905600  0.88833400  1.0
  O  O35  1  0.48905600  0.88833400  0.69358300  1.0

Get direct link