Mn3Cu2Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-780130 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Cu2Ni(PO4)6

MP-ID

mp-780130

Elements

Sites

Density

3.4958

g/cm³

Volume

437.22

Å³

Cell a

8.5096

Cell b

8.5096

Cell c

8.5096

α Angle

60.15

β Angle

60.15

γ Angle

60.15

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
14.71	6.0240	4.0	(1,1,0)
20.83	4.2645	100.0	(1,0,-1)
20.88	4.2548	8.4	(2,1,1)
24.50	3.6334	62.3	(2,1,0)
24.50	3.6334	31.2	(1,0,2)
25.59	3.4806	20.6	(2,0,0)
29.66	3.0120	10.7	(2,2,0)
32.35	2.7670	17.1	(2,0,-1)
33.23	2.6965	9.4	(2,1,-1)
33.29	2.6916	73.5	(3,2,1)
36.49	2.4621	40.4	(2,-1,-1)
36.61	2.4546	3.9	(3,3,2)
42.39	2.1323	1.7	(2,0,-2)
42.49	2.1274	11.6	(4,2,2)
44.45	2.0382	2.7	(3,1,-1)
44.51	2.0356	1.4	(4,2,1)
44.56	2.0335	4.5	(4,3,2)
45.15	2.0080	7.6	(4,1,1)
47.78	1.9037	24.8	(4,3,1)
47.78	1.9037	12.4	(3,1,4)
49.59	1.8382	3.7	(4,1,0)
50.18	1.8182	1.4	(2,2,-2)
50.22	1.8167	27.1	(4,2,0)
52.76	1.7350	4.5	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.12521

eV/atom

Energy/atom

-7.47822

eV/atom

Energy above Hull

0.0664

eV/atom

Uncorrected Energy

-6.8106

eV/atom

Volume/atom

12.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029730

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

0.8938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7148

smaller = more stable mixing

VEC

4.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlzc aaadambs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780130

Reference Citation

The crystal structure and related material properties of Mn3Cu2Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-780130, 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_Mn3Cu2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50962203
_cell_length_b   8.50962203
_cell_length_c   8.50962166
_cell_angle_alpha   60.15069772
_cell_angle_beta   60.15069772
_cell_angle_gamma   60.15069892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cu2Ni(PO4)6
_chemical_formula_sum   'Mn3 Cu2 Ni1 P6 O24'
_cell_volume   437.21566152
_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  0.85806600  0.85806600  0.85806600  1.0
  Mn  Mn1  1  0.64215900  0.64215900  0.64215900  1.0
  Mn  Mn2  1  0.35780800  0.35780800  0.35780800  1.0
  Cu  Cu3  1  0.00233200  0.00233200  0.00233200  1.0
  Cu  Cu4  1  0.50081500  0.50081500  0.50081500  1.0
  Ni  Ni5  1  0.14193000  0.14193000  0.14193000  1.0
  P  P6  1  0.96005400  0.24892600  0.54126200  1.0
  P  P7  1  0.54126200  0.96005400  0.24892600  1.0
  P  P8  1  0.24892600  0.54126200  0.96005400  1.0
  P  P9  1  0.74936600  0.45938300  0.03754800  1.0
  P  P10  1  0.45938300  0.03754800  0.74936600  1.0
  P  P11  1  0.03754800  0.74936600  0.45938300  1.0
  O  O12  1  0.87628700  0.68888600  0.49738700  1.0
  O  O13  1  0.68888600  0.49738700  0.87628700  1.0
  O  O14  1  0.94517800  0.08306400  0.74245000  1.0
  O  O15  1  0.49738700  0.87628700  0.68888600  1.0
  O  O16  1  0.98438000  0.19295900  0.38736900  1.0
  O  O17  1  0.76033700  0.41821900  0.56206200  1.0
  O  O18  1  0.74245000  0.94517800  0.08306400  1.0
  O  O19  1  0.56206200  0.76033700  0.41821900  1.0
  O  O20  1  0.80468000  0.62120600  0.00804300  1.0
  O  O21  1  0.41821900  0.56206200  0.76033700  1.0
  O  O22  1  0.90996500  0.26285600  0.05377200  1.0
  O  O23  1  0.62120600  0.00804300  0.80468000  1.0
  O  O24  1  0.38736900  0.98438000  0.19295900  1.0
  O  O25  1  0.08306400  0.74245000  0.94517800  1.0
  O  O26  1  0.57855100  0.45035900  0.23541600  1.0
  O  O27  1  0.19295900  0.38736900  0.98438000  1.0
  O  O28  1  0.45035900  0.23541600  0.57855100  1.0
  O  O29  1  0.26285600  0.05377200  0.90996500  1.0
  O  O30  1  0.23541600  0.57855100  0.45035900  1.0
  O  O31  1  0.00804300  0.80468000  0.62120600  1.0
  O  O32  1  0.51065200  0.12210000  0.30417200  1.0
  O  O33  1  0.05377200  0.90996500  0.26285600  1.0
  O  O34  1  0.30417200  0.51065200  0.12210000  1.0
  O  O35  1  0.12210000  0.30417200  0.51065200  1.0

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