Mn5Cu(PO4)6

High-Entropy Materials HEA

MP-ID: mp-773506 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn5Cu(PO4)6

MP-ID

mp-773506

Elements

Sites

Density

3.3858

g/cm³

Volume

445.35

Å³

Cell a

8.5860

Cell b

8.5577

Cell c

8.5577

α Angle

60.00

β Angle

60.11

γ Angle

60.11

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
20.69	4.2930	13.9	(1,0,-1)
20.76	4.2788	89.3	(1,2,1)
24.36	3.6539	100.0	(0,2,1)
25.48	3.4956	14.3	(0,2,0)
29.47	3.0306	16.1	(2,2,0)
32.24	2.7767	15.2	(1,3,1)
32.24	2.7767	2.8	(0,1,-2)
33.00	2.7142	36.2	(2,-1,1)
33.00	2.7142	36.7	(3,2,1)
33.09	2.7071	5.7	(2,3,1)
36.20	2.4813	2.2	(2,-1,-1)
36.33	2.4731	2.0	(1,1,-2)
36.37	2.4704	37.7	(2,3,3)
42.10	2.1465	6.0	(2,0,-2)
42.10	2.1465	3.0	(4,2,2)
42.24	2.1394	1.8	(2,4,2)
44.10	2.0535	4.2	(2,-1,-2)
44.17	2.0504	1.7	(1,-1,-3)
44.26	2.0465	2.7	(1,2,4)
44.86	2.0204	3.5	(3,0,3)
44.86	2.0204	3.4	(1,0,-3)
47.38	1.9186	15.8	(3,-1,2)
47.38	1.9186	15.9	(4,3,1)
47.48	1.9148	1.0	(3,4,1)

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Energy Properties

Formation Energy/atom

-2.29478

eV/atom

Energy/atom

-7.88237

eV/atom

Energy above Hull

0.0563

eV/atom

Uncorrected Energy

-7.1927

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

0.9967

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0029

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.040420

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

0.6792

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7474

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.901

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhpj aaadzmxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773506

Reference Citation

The crystal structure and related material properties of Mn5Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-773506, 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_Mn5Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58600421
_cell_length_b   8.55766950
_cell_length_c   8.55766932
_cell_angle_alpha   59.99999739
_cell_angle_beta   60.10910895
_cell_angle_gamma   60.10911302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Cu(PO4)6
_chemical_formula_sum   'Mn5 Cu1 P6 O24'
_cell_volume   445.34992133
_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  0.99197000  0.00267600  0.00267600  1.0
  Mn  Mn1  1  0.06931800  0.64356100  0.64356100  1.0
  Mn  Mn2  1  0.49954500  0.50015100  0.50015100  1.0
  Mn  Mn3  1  0.42917500  0.85694200  0.85694200  1.0
  Mn  Mn4  1  0.93116100  0.35628000  0.35628000  1.0
  Cu  Cu5  1  0.56611600  0.14462800  0.14462800  1.0
  P  P6  1  0.24995600  0.24954200  0.54057900  1.0
  P  P7  1  0.24995600  0.95992200  0.24954200  1.0
  P  P8  1  0.24995600  0.54057900  0.95992200  1.0
  P  P9  1  0.75208500  0.46050600  0.03808700  1.0
  P  P10  1  0.75208500  0.03808700  0.74932100  1.0
  P  P11  1  0.75208500  0.74932100  0.46050600  1.0
  O  O12  1  0.06571600  0.12172800  0.30125500  1.0
  O  O13  1  0.06571600  0.51130000  0.12172800  1.0
  O  O14  1  0.06571600  0.30125500  0.51130000  1.0
  O  O15  1  0.23334600  0.08436200  0.73948800  1.0
  O  O16  1  0.43537700  0.19791300  0.38493600  1.0
  O  O17  1  0.25773300  0.41915800  0.56005900  1.0
  O  O18  1  0.23334600  0.94280300  0.08436200  1.0
  O  O19  1  0.25773300  0.76305000  0.41915800  1.0
  O  O20  1  0.56721100  0.62150900  0.01048400  1.0
  O  O21  1  0.25773300  0.56005900  0.76305000  1.0
  O  O22  1  0.76971500  0.26517900  0.05276800  1.0
  O  O23  1  0.56721100  0.01048400  0.80079600  1.0
  O  O24  1  0.43537700  0.98177300  0.19791300  1.0
  O  O25  1  0.23334600  0.73948800  0.94280300  1.0
  O  O26  1  0.73851000  0.44667100  0.23461900  1.0
  O  O27  1  0.43537700  0.38493600  0.98177300  1.0
  O  O28  1  0.73851000  0.23461900  0.58019900  1.0
  O  O29  1  0.76971500  0.05276800  0.91233800  1.0
  O  O30  1  0.73851000  0.58019900  0.44667100  1.0
  O  O31  1  0.56721100  0.80079600  0.62150900  1.0
  O  O32  1  0.76971500  0.91233800  0.26517900  1.0
  O  O33  1  0.93458700  0.69290100  0.49538500  1.0
  O  O34  1  0.93458700  0.49538500  0.87712800  1.0
  O  O35  1  0.93458700  0.87712800  0.69290100  1.0

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