Mn3Co2Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758256 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Co2Ni(PO4)6

MP-ID

mp-758256

Elements

Sites

Density

3.4816

g/cm³

Volume

434.59

Å³

Cell a

8.4325

Cell b

8.4325

Cell c

8.4325

α Angle

61.11

β Angle

61.11

γ Angle

61.11

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
14.74	6.0111	3.7	(1,1,0)
20.72	4.2869	95.8	(1,0,-1)
21.08	4.2151	10.8	(2,1,1)
24.52	3.6304	100.0	(2,1,0)
25.52	3.4902	6.3	(0,0,2)
25.52	3.4902	12.6	(2,0,0)
29.72	3.0056	10.7	(2,2,0)
32.19	2.7804	17.5	(2,0,-1)
33.10	2.7066	7.2	(2,1,-1)
33.56	2.6703	22.9	(2,1,3)
33.56	2.6703	45.9	(3,2,1)
36.30	2.4750	41.9	(2,-1,-1)
36.51	2.4610	3.0	(3,1,0)
37.15	2.4202	2.5	(3,3,2)
38.90	2.3151	1.2	(3,2,0)
42.16	2.1434	2.0	(2,0,-2)
42.91	2.1075	3.9	(2,2,4)
42.91	2.1075	7.8	(4,2,2)
44.29	2.0450	2.7	(3,1,-1)
44.75	2.0253	1.3	(4,2,1)
45.11	2.0100	3.0	(4,2,3)
45.11	2.0100	1.5	(4,3,2)
45.26	2.0037	1.2	(1,1,4)
45.26	2.0037	4.8	(3,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.17919

eV/atom

Energy/atom

-7.70077

eV/atom

Energy above Hull

0.0900

eV/atom

Uncorrected Energy

-6.9422

eV/atom

Volume/atom

12.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.4825

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042530

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

1.2267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7164

smaller = more stable mixing

VEC

4.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.544

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabywmc aaadrrlx aaadzmoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758256

Reference Citation

The crystal structure and related material properties of Mn3Co2Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758256, 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_Mn3Co2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43250030
_cell_length_b   8.43250030
_cell_length_c   8.43250129
_cell_angle_alpha   61.11086840
_cell_angle_beta   61.11086840
_cell_angle_gamma   61.11086816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Co2Ni(PO4)6
_chemical_formula_sum   'Mn3 Co2 Ni1 P6 O24'
_cell_volume   434.58969480
_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  0.64151100  0.64151100  0.64151100  1.0
  Mn  Mn1  1  0.85859600  0.85859600  0.85859600  1.0
  Mn  Mn2  1  0.35753100  0.35753100  0.35753100  1.0
  Co  Co3  1  0.00354100  0.00354100  0.00354100  1.0
  Co  Co4  1  0.49986000  0.49986000  0.49986000  1.0
  Ni  Ni5  1  0.14210600  0.14210600  0.14210600  1.0
  P  P6  1  0.54359900  0.95715500  0.24934200  1.0
  P  P7  1  0.24934200  0.54359900  0.95715500  1.0
  P  P8  1  0.95715500  0.24934200  0.54359900  1.0
  P  P9  1  0.03958300  0.74854900  0.45808600  1.0
  P  P10  1  0.74854900  0.45808600  0.03958300  1.0
  P  P11  1  0.45808600  0.03958300  0.74854900  1.0
  O  O12  1  0.31033900  0.51158500  0.11778000  1.0
  O  O13  1  0.11778000  0.31033900  0.51158500  1.0
  O  O14  1  0.51158500  0.11778000  0.31033900  1.0
  O  O15  1  0.74906700  0.93994200  0.09115400  1.0
  O  O16  1  0.39157100  0.98484900  0.18592700  1.0
  O  O17  1  0.56219500  0.75586100  0.41374700  1.0
  O  O18  1  0.09115400  0.74906700  0.93994200  1.0
  O  O19  1  0.41374700  0.56219500  0.75586100  1.0
  O  O20  1  0.00789100  0.81237000  0.61633600  1.0
  O  O21  1  0.75586100  0.41374700  0.56219500  1.0
  O  O22  1  0.05534500  0.90402600  0.25738100  1.0
  O  O23  1  0.81237000  0.61633600  0.00789100  1.0
  O  O24  1  0.18592700  0.39157100  0.98484900  1.0
  O  O25  1  0.93994200  0.09115400  0.74906700  1.0
  O  O26  1  0.23967800  0.58512300  0.44743700  1.0
  O  O27  1  0.98484900  0.18592700  0.39157100  1.0
  O  O28  1  0.58512300  0.44743700  0.23967800  1.0
  O  O29  1  0.90402600  0.25738100  0.05534500  1.0
  O  O30  1  0.44743700  0.23967800  0.58512300  1.0
  O  O31  1  0.61633600  0.00789100  0.81237000  1.0
  O  O32  1  0.25738100  0.05534500  0.90402600  1.0
  O  O33  1  0.49978300  0.88113500  0.68000400  1.0
  O  O34  1  0.88113500  0.68000400  0.49978300  1.0
  O  O35  1  0.68000400  0.49978300  0.88113500  1.0

Get direct link