MnCr2Fe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776060 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnCr2Fe3(PO4)6

MP-ID

mp-776060

Elements

Sites

Density

3.3934

g/cm³

Volume

438.60

Å³

Cell a

8.4239

Cell b

8.4239

Cell c

8.4239

α Angle

61.68

β Angle

61.68

γ Angle

61.68

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
14.69	6.0285	1.1	(1,1,0)
20.57	4.3184	79.8	(1,0,-1)
21.11	4.2093	10.6	(2,1,1)
24.43	3.6438	100.0	(2,1,0)
25.37	3.5106	4.3	(0,0,2)
25.37	3.5106	8.6	(2,0,0)
29.64	3.0142	6.9	(2,2,0)
31.96	2.8002	14.4	(2,0,-1)
32.88	2.7240	2.9	(2,1,-1)
33.58	2.6689	69.6	(3,2,1)
36.02	2.4932	40.3	(2,-1,-1)
36.35	2.4717	1.8	(1,0,3)
36.35	2.4717	3.6	(3,1,0)
38.77	2.3226	2.4	(3,2,0)
41.84	2.1592	1.3	(2,0,-2)
42.97	2.1046	7.6	(4,2,2)
44.01	2.0576	1.3	(3,1,-1)
44.69	2.0277	1.1	(4,2,1)
45.12	2.0095	6.0	(4,1,1)
45.24	2.0046	3.8	(4,3,2)
46.19	1.9653	1.2	(4,3,3)
48.09	1.8919	25.6	(4,3,1)
49.29	1.8486	3.6	(4,1,0)
49.29	1.8486	1.8	(4,0,1)

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Energy Properties

Formation Energy/atom

-2.38068

eV/atom

Energy/atom

-8.07851

eV/atom

Energy above Hull

0.0678

eV/atom

Uncorrected Energy

-7.2751

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057000

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

1.2428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.189%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7126

smaller = more stable mixing

VEC

4.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkei aaadziwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776060

Reference Citation

The crystal structure and related material properties of MnCr2Fe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776060, 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_MnCr2Fe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42393028
_cell_length_b   8.42393028
_cell_length_c   8.42393082
_cell_angle_alpha   61.67823164
_cell_angle_beta   61.67823164
_cell_angle_gamma   61.67822719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr2Fe3(PO4)6
_chemical_formula_sum   'Mn1 Cr2 Fe3 P6 O24'
_cell_volume   438.60098482
_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  0.14510900  0.14510900  0.14510900  1.0
  Cr  Cr1  1  0.99951200  0.99951200  0.99951200  1.0
  Cr  Cr2  1  0.50048400  0.50048400  0.50048400  1.0
  Fe  Fe3  1  0.85368000  0.85368000  0.85368000  1.0
  Fe  Fe4  1  0.64686100  0.64686100  0.64686100  1.0
  Fe  Fe5  1  0.35343900  0.35343900  0.35343900  1.0
  P  P6  1  0.04963600  0.75012400  0.45177000  1.0
  P  P7  1  0.75012400  0.45177000  0.04963600  1.0
  P  P8  1  0.45177000  0.04963600  0.75012400  1.0
  P  P9  1  0.54807100  0.95073500  0.25052900  1.0
  P  P10  1  0.25052900  0.54807100  0.95073500  1.0
  P  P11  1  0.95073500  0.25052900  0.54807100  1.0
  O  O12  1  0.49555000  0.89514800  0.67590500  1.0
  O  O13  1  0.89514800  0.67590500  0.49555000  1.0
  O  O14  1  0.75135200  0.93765500  0.09549400  1.0
  O  O15  1  0.67590500  0.49555000  0.89514800  1.0
  O  O16  1  0.39540700  0.98881100  0.17776400  1.0
  O  O17  1  0.56486500  0.74704600  0.40544100  1.0
  O  O18  1  0.09549400  0.75135200  0.93765500  1.0
  O  O19  1  0.40544100  0.56486500  0.74704600  1.0
  O  O20  1  0.00560700  0.82494700  0.60557700  1.0
  O  O21  1  0.74704600  0.40544100  0.56486500  1.0
  O  O22  1  0.06151700  0.90453600  0.24873400  1.0
  O  O23  1  0.82494700  0.60557700  0.00560700  1.0
  O  O24  1  0.17776400  0.39540700  0.98881100  1.0
  O  O25  1  0.93765500  0.09549400  0.75135200  1.0
  O  O26  1  0.25268800  0.59567100  0.43698600  1.0
  O  O27  1  0.98881100  0.17776400  0.39540700  1.0
  O  O28  1  0.59567100  0.43698600  0.25268800  1.0
  O  O29  1  0.90453600  0.24873400  0.06151700  1.0
  O  O30  1  0.43698600  0.25268800  0.59567100  1.0
  O  O31  1  0.60557700  0.00560700  0.82494700  1.0
  O  O32  1  0.32519600  0.50288100  0.10527300  1.0
  O  O33  1  0.24873400  0.06151700  0.90453600  1.0
  O  O34  1  0.10527300  0.32519600  0.50288100  1.0
  O  O35  1  0.50288100  0.10527300  0.32519600  1.0

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