MnFe3Ni2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-780788 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnFe3Ni2(PO4)6

MP-ID

mp-780788

Elements

Sites

Density

3.4453

g/cm³

Volume

438.45

Å³

Cell a

8.4676

Cell b

8.4676

Cell c

8.4676

α Angle

60.95

β Angle

60.95

γ Angle

60.95

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
14.69	6.0291	3.5	(1,1,0)
20.68	4.2942	96.5	(1,0,-1)
20.99	4.2329	8.8	(2,1,1)
24.45	3.6404	100.0	(2,1,0)
25.47	3.4977	18.6	(2,0,0)
29.63	3.0145	8.3	(2,2,0)
32.14	2.7854	16.1	(2,0,-1)
33.03	2.7119	7.0	(2,1,-1)
33.42	2.6809	75.7	(3,2,1)
36.23	2.4792	42.9	(2,-1,-1)
36.41	2.4673	2.4	(3,1,0)
36.96	2.4324	2.0	(3,3,2)
38.78	2.3218	1.6	(3,2,0)
42.08	2.1471	1.4	(2,0,-2)
42.72	2.1165	10.9	(4,2,2)
44.20	2.0492	2.5	(3,1,-1)
44.58	2.0324	1.3	(4,2,1)
44.89	2.0192	4.4	(4,3,2)
45.11	2.0097	7.3	(4,1,1)
47.92	1.8984	34.4	(4,3,1)
49.41	1.8444	4.7	(4,1,0)
49.83	1.8298	1.4	(2,2,-2)
50.12	1.8202	19.3	(4,2,0)
50.12	1.8202	9.6	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.22758

eV/atom

Energy/atom

-7.71025

eV/atom

Energy above Hull

0.0364

eV/atom

Uncorrected Energy

-6.8768

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052460

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

0.7944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6894

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.105

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabznsj aaadrnhi aaadzrej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780788

Reference Citation

The crystal structure and related material properties of MnFe3Ni2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-780788, 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_MnFe3Ni2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46756362
_cell_length_b   8.46756362
_cell_length_c   8.46756339
_cell_angle_alpha   60.94573472
_cell_angle_beta   60.94573472
_cell_angle_gamma   60.94573641
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe3Ni2(PO4)6
_chemical_formula_sum   'Mn1 Fe3 Ni2 P6 O24'
_cell_volume   438.44804762
_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  0.14239400  0.14239400  0.14239400  1.0
  Fe  Fe1  1  0.85603500  0.85603500  0.85603500  1.0
  Fe  Fe2  1  0.64448600  0.64448600  0.64448600  1.0
  Fe  Fe3  1  0.35678600  0.35678600  0.35678600  1.0
  Ni  Ni4  1  0.99874100  0.99874100  0.99874100  1.0
  Ni  Ni5  1  0.49997900  0.49997900  0.49997900  1.0
  P  P6  1  0.95653500  0.25085200  0.54084500  1.0
  P  P7  1  0.54084500  0.95653500  0.25085200  1.0
  P  P8  1  0.25085200  0.54084500  0.95653500  1.0
  P  P9  1  0.75189200  0.45465900  0.04735600  1.0
  P  P10  1  0.45465900  0.04735600  0.75189200  1.0
  P  P11  1  0.04735600  0.75189200  0.45465900  1.0
  O  O12  1  0.88927000  0.68953300  0.48832500  1.0
  O  O13  1  0.68953300  0.48832500  0.88927000  1.0
  O  O14  1  0.94321200  0.09023000  0.73969400  1.0
  O  O15  1  0.48832500  0.88927000  0.68953300  1.0
  O  O16  1  0.99515200  0.18616700  0.37990500  1.0
  O  O17  1  0.75625100  0.40852000  0.55654900  1.0
  O  O18  1  0.73969400  0.94321200  0.09023000  1.0
  O  O19  1  0.55654900  0.75625100  0.40852000  1.0
  O  O20  1  0.81889100  0.61073100  0.00757100  1.0
  O  O21  1  0.40852000  0.55654900  0.75625100  1.0
  O  O22  1  0.91651000  0.25341300  0.05973700  1.0
  O  O23  1  0.61073100  0.00757100  0.81889100  1.0
  O  O24  1  0.37990500  0.99515200  0.18616700  1.0
  O  O25  1  0.09023000  0.73969400  0.94321200  1.0
  O  O26  1  0.59459200  0.43578200  0.24677200  1.0
  O  O27  1  0.18616700  0.37990500  0.99515200  1.0
  O  O28  1  0.43578200  0.24677200  0.59459200  1.0
  O  O29  1  0.25341300  0.05973700  0.91651000  1.0
  O  O30  1  0.24677200  0.59459200  0.43578200  1.0
  O  O31  1  0.00757100  0.81889100  0.61073100  1.0
  O  O32  1  0.50225800  0.11120800  0.31916800  1.0
  O  O33  1  0.05973700  0.91651000  0.25341300  1.0
  O  O34  1  0.31916800  0.50225800  0.11120800  1.0
  O  O35  1  0.11120800  0.31916800  0.50225800  1.0

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