Mn2Cu(PO4)3

High-Entropy Materials HEA

MP-ID: mp-773721 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Mn2Cu(PO4)3

MP-ID

mp-773721

Elements

Sites

Density

3.4499

g/cm³

Volume

441.22

Å³

Cell a

8.5571

Cell b

8.5571

Cell c

8.5571

α Angle

59.82

β Angle

59.82

γ Angle

59.82

Space Group

R-3c

Point Group

-3m

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
14.66	6.0424	3.7	(1,1,0)
20.76	4.2785	7.2	(2,1,1)
20.82	4.2667	100.0	(1,0,-1)
24.44	3.6428	33.4	(2,0,1)
24.44	3.6428	66.8	(2,1,0)
25.56	3.4854	14.4	(2,0,0)
25.56	3.4854	7.2	(0,0,2)
29.57	3.0212	11.3	(2,2,0)
32.33	2.7688	18.4	(2,0,-1)
33.11	2.7052	52.0	(3,2,1)
33.11	2.7052	26.0	(2,1,3)
33.19	2.6993	10.6	(2,1,-1)
36.34	2.4725	3.9	(3,3,2)
36.47	2.4634	40.4	(2,-1,-1)
42.25	2.1393	7.6	(4,2,2)
42.25	2.1393	3.8	(2,2,4)
42.37	2.1334	2.4	(2,0,-2)
44.26	2.0464	4.8	(4,3,2)
44.32	2.0438	1.5	(4,2,1)
44.39	2.0406	2.0	(3,1,-1)
45.01	2.0141	8.0	(4,1,1)
47.55	1.9124	38.0	(4,3,1)
49.49	1.8418	3.6	(4,1,0)
50.08	1.8214	28.8	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.19975

eV/atom

Energy/atom

-7.64670

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-7.0034

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0043

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027210

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.7984

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.328%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7316

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzite aaadzlnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773721

Reference Citation

The crystal structure and related material properties of Mn2Cu(PO4)3 were obtained from the Materials Project database (MP-ID: mp-773721, 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_Mn2Cu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55713375
_cell_length_b   8.55713375
_cell_length_c   8.55713315
_cell_angle_alpha   59.81676821
_cell_angle_beta   59.81676821
_cell_angle_gamma   59.81677257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Cu(PO4)3
_chemical_formula_sum   'Mn4 Cu2 P6 O24'
_cell_volume   441.22479725
_cell_formula_units_Z   2
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  0.14243900  0.14243900  0.14243900  1.0
  Mn  Mn1  1  0.35756100  0.35756100  0.35756100  1.0
  Mn  Mn2  1  0.64243900  0.64243900  0.64243900  1.0
  Mn  Mn3  1  0.85756100  0.85756100  0.85756100  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.03907200  0.46092800  0.75000000  1.0
  P  P7  1  0.46092800  0.75000000  0.03907200  1.0
  P  P8  1  0.75000000  0.03907200  0.46092800  1.0
  P  P9  1  0.25000000  0.96092800  0.53907200  1.0
  P  P10  1  0.53907200  0.25000000  0.96092800  1.0
  P  P11  1  0.96092800  0.53907200  0.25000000  1.0
  O  O12  1  0.12126400  0.51048100  0.30233000  1.0
  O  O13  1  0.30233000  0.12126400  0.51048100  1.0
  O  O14  1  0.05465600  0.26344900  0.91800400  1.0
  O  O15  1  0.51048100  0.30233000  0.12126400  1.0
  O  O16  1  0.01048100  0.62126400  0.80233000  1.0
  O  O17  1  0.23655100  0.44534400  0.58199600  1.0
  O  O18  1  0.26344900  0.91800400  0.05465600  1.0
  O  O19  1  0.44534400  0.58199600  0.23655100  1.0
  O  O20  1  0.19767000  0.98951900  0.37873600  1.0
  O  O21  1  0.58199600  0.23655100  0.44534400  1.0
  O  O22  1  0.08199600  0.94534400  0.73655100  1.0
  O  O23  1  0.37873600  0.19767000  0.98951900  1.0
  O  O24  1  0.62126400  0.80233000  0.01048100  1.0
  O  O25  1  0.91800400  0.05465600  0.26344900  1.0
  O  O26  1  0.41800400  0.76344900  0.55465600  1.0
  O  O27  1  0.80233000  0.01048100  0.62126400  1.0
  O  O28  1  0.55465600  0.41800400  0.76344900  1.0
  O  O29  1  0.73655100  0.08199600  0.94534400  1.0
  O  O30  1  0.76344900  0.55465600  0.41800400  1.0
  O  O31  1  0.98951900  0.37873600  0.19767000  1.0
  O  O32  1  0.48951900  0.69767000  0.87873600  1.0
  O  O33  1  0.94534400  0.73655100  0.08199600  1.0
  O  O34  1  0.69767000  0.87873600  0.48951900  1.0
  O  O35  1  0.87873600  0.48951900  0.69767000  1.0

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