Mn3CuNi2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-772496 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CuNi2(PO4)6

MP-ID

mp-772496

Elements

Sites

Density

3.5355

g/cm³

Volume

430.03

Å³

Cell a

8.4332

Cell b

8.4332

Cell c

8.4332

α Angle

60.62

β Angle

60.62

γ Angle

60.62

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
14.79	5.9906	3.8	(1,1,0)
20.87	4.2560	100.0	(1,0,-1)
21.07	4.2162	10.2	(2,1,1)
24.62	3.6156	63.9	(2,1,0)
24.62	3.6156	32.0	(2,0,1)
25.68	3.4695	18.5	(2,0,0)
29.83	2.9953	12.5	(2,2,0)
32.43	2.7610	17.5	(2,0,-1)
33.32	2.6892	8.4	(2,1,-1)
33.58	2.6691	72.1	(3,2,1)
36.57	2.4572	41.4	(2,-1,-1)
36.69	2.4495	1.7	(3,1,0)
37.05	2.4267	3.3	(3,3,2)
39.05	2.3066	1.4	(3,2,0)
42.48	2.1280	2.5	(2,0,-2)
42.90	2.1081	11.5	(4,2,2)
44.59	2.0323	2.7	(3,1,-1)
44.84	2.0214	1.3	(4,2,1)
45.04	2.0128	4.6	(4,3,2)
45.42	1.9969	2.3	(3,3,0)
45.42	1.9969	4.7	(4,1,1)
48.17	1.8891	36.7	(4,3,1)
49.81	1.8307	3.9	(4,1,0)
50.30	1.8140	1.6	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.17078

eV/atom

Energy/atom

-7.57048

eV/atom

Energy above Hull

0.0467

eV/atom

Uncorrected Energy

-6.8323

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.3870

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035780

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

0.8189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7144

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.679

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzihc aaadzsxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772496

Reference Citation

The crystal structure and related material properties of Mn3CuNi2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-772496, 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_Mn3CuNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43322467
_cell_length_b   8.43322467
_cell_length_c   8.43322468
_cell_angle_alpha   60.61911629
_cell_angle_beta   60.61911629
_cell_angle_gamma   60.61910995
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CuNi2(PO4)6
_chemical_formula_sum   'Mn3 Cu1 Ni2 P6 O24'
_cell_volume   430.02709933
_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  0.14148200  0.14148200  0.14148200  1.0
  Mn  Mn1  1  0.35804300  0.35804300  0.35804300  1.0
  Mn  Mn2  1  0.64187900  0.64187900  0.64187900  1.0
  Cu  Cu3  1  0.85700200  0.85700200  0.85700200  1.0
  Ni  Ni4  1  0.99801600  0.99801600  0.99801600  1.0
  Ni  Ni5  1  0.49980700  0.49980700  0.49980700  1.0
  P  P6  1  0.75052100  0.04112400  0.45817100  1.0
  P  P7  1  0.04112400  0.45817100  0.75052100  1.0
  P  P8  1  0.45817100  0.75052100  0.04112400  1.0
  P  P9  1  0.54091600  0.24987900  0.96065800  1.0
  P  P10  1  0.96065800  0.54091600  0.24987900  1.0
  P  P11  1  0.24987900  0.96065800  0.54091600  1.0
  O  O12  1  0.31010100  0.12296300  0.50447700  1.0
  O  O13  1  0.50447700  0.31010100  0.12296300  1.0
  O  O14  1  0.91374100  0.05642700  0.25732300  1.0
  O  O15  1  0.12296300  0.50447700  0.31010100  1.0
  O  O16  1  0.80462900  0.01920200  0.61545100  1.0
  O  O17  1  0.58275700  0.24166500  0.44000000  1.0
  O  O18  1  0.05642700  0.25732300  0.91374100  1.0
  O  O19  1  0.24166500  0.44000000  0.58275700  1.0
  O  O20  1  0.37863100  0.19509400  0.99023300  1.0
  O  O21  1  0.44000000  0.58275700  0.24166500  1.0
  O  O22  1  0.73915400  0.08914700  0.94791600  1.0
  O  O23  1  0.99023300  0.37863100  0.19509400  1.0
  O  O24  1  0.01920200  0.61545100  0.80462900  1.0
  O  O25  1  0.25732300  0.91374100  0.05642700  1.0
  O  O26  1  0.55235400  0.41711100  0.76172700  1.0
  O  O27  1  0.61545100  0.80462900  0.01920200  1.0
  O  O28  1  0.76172700  0.55235400  0.41711100  1.0
  O  O29  1  0.94791600  0.73915400  0.08914700  1.0
  O  O30  1  0.41711100  0.76172700  0.55235400  1.0
  O  O31  1  0.19509400  0.99023300  0.37863100  1.0
  O  O32  1  0.87903400  0.48914700  0.69422000  1.0
  O  O33  1  0.08914700  0.94791600  0.73915400  1.0
  O  O34  1  0.48914700  0.69422000  0.87903400  1.0
  O  O35  1  0.69422000  0.87903400  0.48914700  1.0

Get direct link