Mn3CoCu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758293 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CoCu2(PO4)6

MP-ID

mp-758293

Elements

Sites

Density

3.5436

g/cm³

Volume

431.42

Å³

Cell a

8.4905

Cell b

8.4726

Cell c

8.4726

α Angle

60.00

β Angle

60.07

γ Angle

60.07

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
14.77	5.9973	1.3	(0,1,1)
14.77	5.9973	2.5	(1,1,0)
20.93	4.2452	8.5	(1,0,-1)
20.97	4.2363	100.0	(1,2,1)
24.62	3.6158	91.7	(0,2,1)
25.75	3.4601	20.3	(0,2,0)
29.79	2.9987	3.9	(0,2,2)
29.79	2.9987	7.8	(2,2,0)
32.57	2.7490	17.4	(1,3,1)
33.38	2.6843	72.0	(2,1,-1)
33.44	2.6798	10.3	(2,3,1)
36.64	2.4527	4.3	(2,-1,-1)
36.75	2.4458	38.3	(1,3,0)
42.59	2.1226	11.3	(2,0,-2)
42.69	2.1181	2.5	(2,4,2)
44.63	2.0303	4.6	(2,-1,-2)
44.68	2.0283	1.4	(1,-1,-3)
44.73	2.0259	2.8	(1,4,2)
45.37	1.9991	7.4	(3,3,0)
47.94	1.8977	24.6	(3,2,-1)
47.94	1.8977	12.3	(4,3,1)
49.88	1.8284	3.4	(0,4,1)
50.48	1.8079	26.3	(0,4,2)
50.52	1.8065	1.3	(2,4,4)

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Energy Properties

Formation Energy/atom

-2.12669

eV/atom

Energy/atom

-7.51729

eV/atom

Energy above Hull

0.0779

eV/atom

Uncorrected Energy

-6.8748

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

0.9979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.3445

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023980

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

1.1851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7160

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.476

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywmp aaadznuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758293

Reference Citation

The crystal structure and related material properties of Mn3CoCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758293, 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_Mn3CoCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49044783
_cell_length_b   8.47257933
_cell_length_c   8.47257920
_cell_angle_alpha   59.99999971
_cell_angle_beta   60.06959648
_cell_angle_gamma   60.06959660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CoCu2(PO4)6
_chemical_formula_sum   'Mn3 Co1 Cu2 P6 O24'
_cell_volume   431.42264444
_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  0.07307800  0.64230800  0.64230800  1.0
  Mn  Mn1  1  0.42519400  0.85826900  0.85826900  1.0
  Mn  Mn2  1  0.92656400  0.35781200  0.35781200  1.0
  Co  Co3  1  0.57808800  0.14063800  0.14063800  1.0
  Cu  Cu4  1  0.99419300  0.00193600  0.00193600  1.0
  Cu  Cu5  1  0.49930300  0.50023200  0.50023200  1.0
  P  P6  1  0.25302400  0.24903600  0.53516300  1.0
  P  P7  1  0.25302400  0.96277600  0.24903600  1.0
  P  P8  1  0.25302400  0.53516300  0.96277600  1.0
  P  P9  1  0.74919700  0.45896400  0.03903600  1.0
  P  P10  1  0.74919700  0.03903600  0.75280300  1.0
  P  P11  1  0.74919700  0.75280300  0.45896400  1.0
  O  O12  1  0.06416500  0.12308300  0.30268600  1.0
  O  O13  1  0.06416500  0.51006700  0.12308300  1.0
  O  O14  1  0.06416500  0.30268600  0.51006700  1.0
  O  O15  1  0.23595200  0.08212700  0.73640300  1.0
  O  O16  1  0.43812700  0.19787000  0.37419500  1.0
  O  O17  1  0.26294800  0.41956500  0.55403700  1.0
  O  O18  1  0.23595200  0.94551800  0.08212700  1.0
  O  O19  1  0.26294800  0.76345000  0.41956500  1.0
  O  O20  1  0.56386500  0.62307800  0.01038000  1.0
  O  O21  1  0.26294800  0.55403700  0.76345000  1.0
  O  O22  1  0.76217200  0.26147000  0.05566600  1.0
  O  O23  1  0.56386500  0.01038000  0.80267700  1.0
  O  O24  1  0.43812700  0.98980800  0.19787000  1.0
  O  O25  1  0.23595200  0.73640300  0.94551800  1.0
  O  O26  1  0.73645900  0.44539900  0.23660300  1.0
  O  O27  1  0.43812700  0.37419500  0.98980800  1.0
  O  O28  1  0.73645900  0.23660300  0.58153900  1.0
  O  O29  1  0.76217200  0.05566600  0.92069400  1.0
  O  O30  1  0.73645900  0.58153900  0.44539900  1.0
  O  O31  1  0.56386500  0.80267700  0.62307800  1.0
  O  O32  1  0.76217200  0.92069400  0.26147000  1.0
  O  O33  1  0.93528600  0.69825900  0.48978500  1.0
  O  O34  1  0.93528600  0.48978500  0.87667000  1.0
  O  O35  1  0.93528600  0.87667000  0.69825900  1.0

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