Mn5Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-771947 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn5Fe(PO4)6

MP-ID

mp-771947

Elements

Sites

Density

3.3333

g/cm³

Volume

448.54

Å³

Cell a

8.6099

Cell b

8.6099

Cell c

8.6099

α Angle

59.73

β Angle

59.73

γ Angle

59.73

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
20.63	4.3049	14.3	(2,1,1)
20.72	4.2873	100.0	(1,0,-1)
24.30	3.6623	40.1	(2,0,1)
24.30	3.6623	80.1	(2,1,0)
25.43	3.5029	17.1	(2,0,0)
29.40	3.0378	17.0	(2,2,0)
32.17	2.7823	20.8	(2,0,-1)
32.91	2.7215	84.8	(3,2,1)
33.02	2.7126	7.0	(2,1,-1)
36.09	2.4889	2.2	(3,3,2)
36.24	2.4786	2.1	(3,1,0)
36.29	2.4753	42.5	(2,-1,-1)
41.97	2.1525	10.0	(4,2,2)
42.16	2.1437	1.2	(2,0,-2)
43.97	2.0595	5.8	(4,3,2)
44.05	2.0556	1.3	(4,1,2)
44.16	2.0508	3.5	(3,1,-1)
44.75	2.0252	2.7	(3,0,3)
44.75	2.0252	4.9	(4,1,1)
47.25	1.9236	36.3	(4,3,1)
49.21	1.8514	1.4	(4,0,1)
49.21	1.8514	2.8	(4,1,0)
49.80	1.8312	31.4	(4,2,0)
49.87	1.8285	1.7	(2,-2,2)

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Energy Properties

Formation Energy/atom

-2.38415

eV/atom

Energy/atom

-8.09315

eV/atom

Energy above Hull

0.0442

eV/atom

Uncorrected Energy

-7.3408

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055740

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

0.6210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7502

smaller = more stable mixing

VEC

4.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.426

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhzu aaadzsfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771947

Reference Citation

The crystal structure and related material properties of Mn5Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-771947, 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_Mn5Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60992999
_cell_length_b   8.60992999
_cell_length_c   8.60993032
_cell_angle_alpha   59.72862362
_cell_angle_beta   59.72862362
_cell_angle_gamma   59.72862960
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Fe(PO4)6
_chemical_formula_sum   'Mn5 Fe1 P6 O24'
_cell_volume   448.53772290
_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  0.99895200  0.99895200  0.99895200  1.0
  Mn  Mn1  1  0.35660100  0.35660100  0.35660100  1.0
  Mn  Mn2  1  0.50041800  0.50041800  0.50041800  1.0
  Mn  Mn3  1  0.14381000  0.14381000  0.14381000  1.0
  Mn  Mn4  1  0.64388500  0.64388500  0.64388500  1.0
  Fe  Fe5  1  0.85547700  0.85547700  0.85547700  1.0
  P  P6  1  0.04132000  0.45704700  0.74945500  1.0
  P  P7  1  0.45704700  0.74945500  0.04132000  1.0
  P  P8  1  0.74945500  0.04132000  0.45704700  1.0
  P  P9  1  0.25106900  0.96267600  0.53924500  1.0
  P  P10  1  0.53924500  0.25106900  0.96267600  1.0
  P  P11  1  0.96267600  0.53924500  0.25106900  1.0
  O  O12  1  0.48684400  0.69807800  0.88033900  1.0
  O  O13  1  0.69807800  0.88033900  0.48684400  1.0
  O  O14  1  0.88033900  0.48684400  0.69807800  1.0
  O  O15  1  0.05956300  0.26102900  0.91484700  1.0
  O  O16  1  0.01225400  0.61617700  0.80187700  1.0
  O  O17  1  0.23777700  0.44050800  0.57954900  1.0
  O  O18  1  0.26102900  0.91484700  0.05956300  1.0
  O  O19  1  0.44050800  0.57954900  0.23777700  1.0
  O  O20  1  0.19891400  0.99045800  0.37942500  1.0
  O  O21  1  0.57954900  0.23777700  0.44050800  1.0
  O  O22  1  0.08769200  0.94572400  0.73433000  1.0
  O  O23  1  0.37942500  0.19891400  0.99045800  1.0
  O  O24  1  0.61617700  0.80187700  0.01225400  1.0
  O  O25  1  0.91484700  0.05956300  0.26102900  1.0
  O  O26  1  0.41875700  0.76693800  0.55356900  1.0
  O  O27  1  0.80187700  0.01225400  0.61617700  1.0
  O  O28  1  0.55356900  0.41875700  0.76693800  1.0
  O  O29  1  0.73433000  0.08769200  0.94572400  1.0
  O  O30  1  0.76693800  0.55356900  0.41875700  1.0
  O  O31  1  0.99045800  0.37942500  0.19891400  1.0
  O  O32  1  0.94572400  0.73433000  0.08769200  1.0
  O  O33  1  0.12540600  0.50392800  0.30606400  1.0
  O  O34  1  0.30606400  0.12540600  0.50392800  1.0
  O  O35  1  0.50392800  0.30606400  0.12540600  1.0

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