Mn3CrCo2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757284 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CrCo2(PO4)6

MP-ID

mp-757284

Elements

Sites

Density

3.4196

g/cm³

Volume

439.22

Å³

Cell a

8.4878

Cell b

8.4878

Cell c

8.4878

α Angle

60.70

β Angle

60.70

γ Angle

60.70

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
14.68	6.0329	3.3	(1,1,0)
20.71	4.2887	100.0	(1,0,-1)
20.93	4.2435	10.2	(2,1,1)
24.44	3.6415	37.6	(2,1,0)
24.44	3.6415	75.3	(2,0,1)
25.48	3.4955	21.3	(2,0,0)
29.61	3.0165	12.0	(2,2,0)
32.17	2.7821	19.9	(2,0,-1)
33.06	2.7095	8.8	(2,1,-1)
33.35	2.6866	76.2	(3,2,1)
36.28	2.4761	43.2	(2,-1,-1)
36.41	2.4673	1.8	(3,1,0)
36.81	2.4414	2.7	(3,3,2)
38.76	2.3230	1.4	(3,2,0)
42.14	2.1444	1.8	(2,0,-2)
42.61	2.1217	11.9	(4,2,2)
44.23	2.0476	3.1	(3,1,-1)
44.52	2.0352	1.5	(4,2,1)
44.74	2.0254	5.2	(4,3,2)
45.08	2.0110	6.4	(3,3,0)
47.83	1.9017	39.4	(4,3,1)
49.42	1.8441	4.9	(4,1,0)
49.89	1.8278	1.8	(2,2,-2)
50.10	1.8208	28.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.28832

eV/atom

Energy/atom

-7.91748

eV/atom

Energy above Hull

0.0731

eV/atom

Uncorrected Energy

-7.1740

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.3250

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044000

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

1.7221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7276

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywls aaadzsjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757284

Reference Citation

The crystal structure and related material properties of Mn3CrCo2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757284, 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_Mn3CrCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48783937
_cell_length_b   8.48783937
_cell_length_c   8.48783937
_cell_angle_alpha   60.69989285
_cell_angle_beta   60.69989285
_cell_angle_gamma   60.69989049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CrCo2(PO4)6
_chemical_formula_sum   'Mn3 Cr1 Co2 P6 O24'
_cell_volume   439.22116040
_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  0.64213200  0.64213200  0.64213200  1.0
  Mn  Mn1  1  0.85769100  0.85769100  0.85769100  1.0
  Mn  Mn2  1  0.35739200  0.35739200  0.35739200  1.0
  Cr  Cr3  1  0.14082900  0.14082900  0.14082900  1.0
  Co  Co4  1  0.00011800  0.00011800  0.00011800  1.0
  Co  Co5  1  0.49935300  0.49935300  0.49935300  1.0
  P  P6  1  0.54238300  0.95875100  0.25000000  1.0
  P  P7  1  0.25000000  0.54238300  0.95875100  1.0
  P  P8  1  0.95875100  0.25000000  0.54238300  1.0
  P  P9  1  0.03962100  0.74970900  0.45902200  1.0
  P  P10  1  0.74970900  0.45902200  0.03962100  1.0
  P  P11  1  0.45902200  0.03962100  0.74970900  1.0
  O  O12  1  0.30802300  0.51221700  0.11820200  1.0
  O  O13  1  0.11820200  0.30802300  0.51221700  1.0
  O  O14  1  0.51221700  0.11820200  0.30802300  1.0
  O  O15  1  0.74264700  0.93972200  0.08981300  1.0
  O  O16  1  0.38546600  0.99121900  0.18988500  1.0
  O  O17  1  0.55564100  0.75962100  0.41714300  1.0
  O  O18  1  0.08981300  0.74264700  0.93972200  1.0
  O  O19  1  0.41714300  0.55564100  0.75962100  1.0
  O  O20  1  0.00955200  0.80807600  0.61798300  1.0
  O  O21  1  0.75962100  0.41714300  0.55564100  1.0
  O  O22  1  0.05498400  0.91063500  0.26101800  1.0
  O  O23  1  0.80807600  0.61798300  0.00955200  1.0
  O  O24  1  0.18988500  0.38546600  0.99121900  1.0
  O  O25  1  0.93972200  0.08981300  0.74264700  1.0
  O  O26  1  0.23829200  0.58574900  0.44476900  1.0
  O  O27  1  0.99121900  0.18988500  0.38546600  1.0
  O  O28  1  0.58574900  0.44476900  0.23829200  1.0
  O  O29  1  0.91063500  0.26101800  0.05498400  1.0
  O  O30  1  0.44476900  0.23829200  0.58574900  1.0
  O  O31  1  0.61798300  0.00955200  0.80807600  1.0
  O  O32  1  0.26101800  0.05498400  0.91063500  1.0
  O  O33  1  0.49542500  0.87972300  0.68720700  1.0
  O  O34  1  0.87972300  0.68720700  0.49542500  1.0
  O  O35  1  0.68720700  0.49542500  0.87972300  1.0

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