Mn3Cr2Cu(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776120 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Cr2Cu(PO4)6

MP-ID

mp-776120

Elements

Sites

Density

3.4351

g/cm³

Volume

436.12

Å³

Cell a

8.4098

Cell b

8.4098

Cell c

8.4098

α Angle

61.65

β Angle

61.65

γ Angle

61.65

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
14.72	6.0171	1.9	(1,1,0)
20.61	4.3092	82.8	(1,0,-1)
21.14	4.2023	12.6	(2,1,1)
24.48	3.6368	100.0	(2,1,0)
25.42	3.5034	13.3	(2,0,0)
29.69	3.0086	9.8	(2,2,0)
32.03	2.7943	16.1	(2,0,-1)
32.95	2.7184	1.3	(2,1,-1)
32.95	2.7184	2.6	(2,-1,1)
33.64	2.6643	66.6	(3,2,1)
36.10	2.4879	41.6	(2,-1,-1)
36.42	2.4668	5.2	(3,1,0)
38.85	2.3182	1.7	(3,0,2)
41.93	2.1546	1.5	(2,0,-2)
43.05	2.1012	6.0	(4,2,2)
43.05	2.1012	3.0	(2,2,4)
44.10	2.0534	2.1	(3,1,-1)
44.78	2.0240	1.2	(4,2,1)
45.21	2.0057	5.8	(3,3,0)
45.31	2.0014	1.3	(4,3,2)
45.31	2.0014	2.6	(4,2,3)
48.18	1.8886	28.6	(4,3,1)
49.40	1.8449	5.1	(4,1,0)
49.68	1.8353	2.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.30438

eV/atom

Energy/atom

-7.91925

eV/atom

Energy above Hull

0.0991

eV/atom

Uncorrected Energy

-7.2112

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.4355

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042270

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

1.4400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7365

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkdy aaadziop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776120

Reference Citation

The crystal structure and related material properties of Mn3Cr2Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776120, 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…

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Raw CIF Data

# generated using pymatgen
data_Mn3Cr2Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40978172
_cell_length_b   8.40978172
_cell_length_c   8.40978122
_cell_angle_alpha   61.64823861
_cell_angle_beta   61.64823861
_cell_angle_gamma   61.64823504
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cr2Cu(PO4)6
_chemical_formula_sum   'Mn3 Cr2 Cu1 P6 O24'
_cell_volume   436.11516600
_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  0.85658600  0.85658600  0.85658600  1.0
  Mn  Mn1  1  0.64412100  0.64412100  0.64412100  1.0
  Mn  Mn2  1  0.35547900  0.35547900  0.35547900  1.0
  Cr  Cr3  1  0.00195400  0.00195400  0.00195400  1.0
  Cr  Cr4  1  0.50006100  0.50006100  0.50006100  1.0
  Cu  Cu5  1  0.14602700  0.14602700  0.14602700  1.0
  P  P6  1  0.95257000  0.24891900  0.54740100  1.0
  P  P7  1  0.54740100  0.95257000  0.24891900  1.0
  P  P8  1  0.24891900  0.54740100  0.95257000  1.0
  P  P9  1  0.75085600  0.45375300  0.04478000  1.0
  P  P10  1  0.45375300  0.04478000  0.75085600  1.0
  P  P11  1  0.04478000  0.75085600  0.45375300  1.0
  O  O12  1  0.88955400  0.67882500  0.49410800  1.0
  O  O13  1  0.67882500  0.49410800  0.88955400  1.0
  O  O14  1  0.93732900  0.09530200  0.75267600  1.0
  O  O15  1  0.49410800  0.88955400  0.67882500  1.0
  O  O16  1  0.98096600  0.18234500  0.39492700  1.0
  O  O17  1  0.74881100  0.40911600  0.56366600  1.0
  O  O18  1  0.75267600  0.93732900  0.09530200  1.0
  O  O19  1  0.56366600  0.74881100  0.40911600  1.0
  O  O20  1  0.81705800  0.60941300  0.01114900  1.0
  O  O21  1  0.40911600  0.56366600  0.74881100  1.0
  O  O22  1  0.90346200  0.25058600  0.05881900  1.0
  O  O23  1  0.60941300  0.01114900  0.81705800  1.0
  O  O24  1  0.39492700  0.98096600  0.18234500  1.0
  O  O25  1  0.09530200  0.75267600  0.93732900  1.0
  O  O26  1  0.59254900  0.44029100  0.24907400  1.0
  O  O27  1  0.18234500  0.39492700  0.98096600  1.0
  O  O28  1  0.44029100  0.24907400  0.59254900  1.0
  O  O29  1  0.25058600  0.05881900  0.90346200  1.0
  O  O30  1  0.24907400  0.59254900  0.44029100  1.0
  O  O31  1  0.01114900  0.81705800  0.60941300  1.0
  O  O32  1  0.51122100  0.10894200  0.31730300  1.0
  O  O33  1  0.05881900  0.90346200  0.25058600  1.0
  O  O34  1  0.31730300  0.51122100  0.10894200  1.0
  O  O35  1  0.10894200  0.31730300  0.51122100  1.0

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