Mn5Cr(PO4)6

High-Entropy Materials HEA

MP-ID: mp-771695 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn5Cr(PO4)6

MP-ID

mp-771695

Elements

Sites

Density

3.3248

g/cm³

Volume

447.75

Å³

Cell a

8.6111

Cell b

8.6111

Cell c

8.6111

α Angle

59.63

β Angle

59.63

γ Angle

59.63

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
20.63	4.3054	11.3	(2,1,1)
20.75	4.2817	80.4	(1,0,-1)
24.32	3.6597	100.0	(2,1,0)
25.45	3.4992	15.0	(2,0,0)
29.42	3.0360	13.8	(2,2,0)
32.21	2.7788	17.6	(2,0,-1)
32.91	2.7215	67.6	(3,2,1)
33.06	2.7095	6.3	(2,1,-1)
36.07	2.4904	1.9	(3,3,2)
36.27	2.4766	1.5	(3,1,0)
36.34	2.4721	34.3	(2,-1,-1)
41.97	2.1527	2.8	(2,2,4)
41.97	2.1527	5.6	(4,2,2)
42.21	2.1409	1.3	(2,0,-2)
43.95	2.0602	4.8	(4,3,2)
44.07	2.0550	1.6	(4,2,1)
44.21	2.0485	3.0	(3,1,-1)
44.78	2.0240	3.0	(1,1,4)
44.78	2.0240	2.8	(4,1,1)
47.26	1.9233	20.4	(4,1,3)
47.26	1.9233	10.2	(4,3,1)
49.26	1.8498	3.5	(4,1,0)
49.83	1.8299	8.4	(2,0,4)
49.83	1.8299	16.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.42809

eV/atom

Energy/atom

-8.16995

eV/atom

Energy above Hull

0.0410

eV/atom

Uncorrected Energy

-7.4248

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051370

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

0.7772

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7575

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzhtx aaadryik aaadzmge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771695

Reference Citation

The crystal structure and related material properties of Mn5Cr(PO4)6 were obtained from the Materials Project database (MP-ID: mp-771695, 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_Mn5Cr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61114456
_cell_length_b   8.61114456
_cell_length_c   8.61114491
_cell_angle_alpha   59.63398994
_cell_angle_beta   59.63398994
_cell_angle_gamma   59.63399146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Cr(PO4)6
_chemical_formula_sum   'Mn5 Cr1 P6 O24'
_cell_volume   447.75497828
_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  0.99964800  0.99964800  0.99964800  1.0
  Mn  Mn1  1  0.35638900  0.35638900  0.35638900  1.0
  Mn  Mn2  1  0.50055900  0.50055900  0.50055900  1.0
  Mn  Mn3  1  0.14358900  0.14358900  0.14358900  1.0
  Mn  Mn4  1  0.64394800  0.64394800  0.64394800  1.0
  Cr  Cr5  1  0.85775400  0.85775400  0.85775400  1.0
  P  P6  1  0.45939400  0.74987600  0.03998900  1.0
  P  P7  1  0.74987600  0.03998900  0.45939400  1.0
  P  P8  1  0.03998900  0.45939400  0.74987600  1.0
  P  P9  1  0.96138200  0.53938700  0.25036900  1.0
  P  P10  1  0.25036900  0.96138200  0.53938700  1.0
  P  P11  1  0.53938700  0.25036900  0.96138200  1.0
  O  O12  1  0.69847000  0.87996300  0.48687500  1.0
  O  O13  1  0.87996300  0.48687500  0.69847000  1.0
  O  O14  1  0.48687500  0.69847000  0.87996300  1.0
  O  O15  1  0.26208500  0.91476600  0.05940500  1.0
  O  O16  1  0.61789300  0.80313300  0.00998700  1.0
  O  O17  1  0.44369400  0.57995600  0.23680500  1.0
  O  O18  1  0.91476600  0.05940500  0.26208500  1.0
  O  O19  1  0.57995600  0.23680500  0.44369400  1.0
  O  O20  1  0.98946500  0.37926100  0.19869200  1.0
  O  O21  1  0.23680500  0.44369400  0.57995600  1.0
  O  O22  1  0.94437200  0.73486200  0.08530400  1.0
  O  O23  1  0.19869200  0.98946500  0.37926100  1.0
  O  O24  1  0.80313300  0.00998700  0.61789300  1.0
  O  O25  1  0.05940500  0.26208500  0.91476600  1.0
  O  O26  1  0.76529800  0.55508800  0.41787200  1.0
  O  O27  1  0.00998700  0.61789300  0.80313300  1.0
  O  O28  1  0.41787200  0.76529800  0.55508800  1.0
  O  O29  1  0.08530400  0.94437200  0.73486200  1.0
  O  O30  1  0.55508800  0.41787200  0.76529800  1.0
  O  O31  1  0.37926100  0.19869200  0.98946500  1.0
  O  O32  1  0.73486200  0.08530400  0.94437200  1.0
  O  O33  1  0.50673600  0.30551300  0.12222100  1.0
  O  O34  1  0.12222100  0.50673600  0.30551300  1.0
  O  O35  1  0.30551300  0.12222100  0.50673600  1.0

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