Mn3CrCu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775289 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CrCu2(PO4)6

MP-ID

mp-775289

Elements

Sites

Density

3.4672

g/cm³

Volume

437.61

Å³

Cell a

8.5303

Cell b

8.5303

Cell c

8.5303

α Angle

59.87

β Angle

59.87

γ Angle

59.87

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
14.70	6.0258	3.9	(1,1,0)
20.83	4.2651	7.5	(2,1,1)
20.87	4.2567	100.0	(1,0,-1)
24.50	3.6331	99.5	(2,1,0)
25.62	3.4767	21.8	(2,0,0)
29.65	3.0129	10.9	(2,2,0)
32.41	2.7623	18.1	(2,0,-1)
33.22	2.6970	76.3	(3,2,1)
33.27	2.6927	10.9	(2,1,-1)
36.46	2.4641	4.0	(3,3,2)
36.56	2.4576	39.7	(2,-1,-1)
42.38	2.1326	11.4	(4,2,2)
42.47	2.1284	2.3	(2,0,-2)
44.41	2.0398	4.9	(4,3,2)
44.46	2.0379	1.6	(4,2,1)
44.51	2.0356	3.0	(3,1,-1)
45.14	2.0086	7.5	(3,3,0)
47.70	1.9067	37.8	(4,3,1)
49.62	1.8371	3.6	(4,1,0)
50.22	1.8165	28.0	(4,2,0)
50.26	1.8152	1.4	(2,2,-2)
52.50	1.7430	5.0	(4,4,4)
52.65	1.7384	1.2	(4,0,0)
54.37	1.6875	4.3	(4,3,0)

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Energy Properties

Formation Energy/atom

-2.22828

eV/atom

Energy/atom

-7.68887

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-7.0363

eV/atom

Volume/atom

12.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.2049

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030180

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

1.1992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7260

smaller = more stable mixing

VEC

4.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjox aaadzgqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775289

Reference Citation

The crystal structure and related material properties of Mn3CrCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775289, 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_Mn3CrCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53030341
_cell_length_b   8.53030341
_cell_length_c   8.53030336
_cell_angle_alpha   59.86906854
_cell_angle_beta   59.86906854
_cell_angle_gamma   59.86906751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CrCu2(PO4)6
_chemical_formula_sum   'Mn3 Cr1 Cu2 P6 O24'
_cell_volume   437.60898645
_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  0.14247800  0.14247800  0.14247800  1.0
  Mn  Mn1  1  0.35781900  0.35781900  0.35781900  1.0
  Mn  Mn2  1  0.64249800  0.64249800  0.64249800  1.0
  Cr  Cr3  1  0.85890400  0.85890400  0.85890400  1.0
  Cu  Cu4  1  0.99909800  0.99909800  0.99909800  1.0
  Cu  Cu5  1  0.49982000  0.49982000  0.49982000  1.0
  P  P6  1  0.03910400  0.45949000  0.74979000  1.0
  P  P7  1  0.45949000  0.74979000  0.03910400  1.0
  P  P8  1  0.74979000  0.03910400  0.45949000  1.0
  P  P9  1  0.25111200  0.96228800  0.53928700  1.0
  P  P10  1  0.53928700  0.25111200  0.96228800  1.0
  P  P11  1  0.96228800  0.53928700  0.25111200  1.0
  O  O12  1  0.12514600  0.50646700  0.30484800  1.0
  O  O13  1  0.30484800  0.12514600  0.50646700  1.0
  O  O14  1  0.05582500  0.26133300  0.91744200  1.0
  O  O15  1  0.50646700  0.30484800  0.12514600  1.0
  O  O16  1  0.01070000  0.61956600  0.80245800  1.0
  O  O17  1  0.23676300  0.44304200  0.57947500  1.0
  O  O18  1  0.26133300  0.91744200  0.05582500  1.0
  O  O19  1  0.44304200  0.57947500  0.23676300  1.0
  O  O20  1  0.19831400  0.99025500  0.37788600  1.0
  O  O21  1  0.57947500  0.23676300  0.44304200  1.0
  O  O22  1  0.08572100  0.94458500  0.73581800  1.0
  O  O23  1  0.37788600  0.19831400  0.99025500  1.0
  O  O24  1  0.61956600  0.80245800  0.01070000  1.0
  O  O25  1  0.91744200  0.05582500  0.26133300  1.0
  O  O26  1  0.42117300  0.76490000  0.55339700  1.0
  O  O27  1  0.80245800  0.01070000  0.61956600  1.0
  O  O28  1  0.55339700  0.42117300  0.76490000  1.0
  O  O29  1  0.73581800  0.08572100  0.94458500  1.0
  O  O30  1  0.76490000  0.55339700  0.42117300  1.0
  O  O31  1  0.99025500  0.37788600  0.19831400  1.0
  O  O32  1  0.48893900  0.69721200  0.87704900  1.0
  O  O33  1  0.94458500  0.73581800  0.08572100  1.0
  O  O34  1  0.69721200  0.87704900  0.48893900  1.0
  O  O35  1  0.87704900  0.48893900  0.69721200  1.0

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