Cr3Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775201 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr3Fe(PO4)6

MP-ID

mp-775201

Elements

Sites

Density

2.7780

g/cm³

Volume

467.23

Å³

Cell a

8.8202

Cell b

8.8202

Cell c

8.8202

α Angle

58.38

β Angle

58.38

γ Angle

58.38

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
14.39	6.1570	14.0	(1,0,1)
14.39	6.1570	28.0	(1,1,0)
20.15	4.4074	56.1	(2,1,1)
20.65	4.3018	26.3	(1,0,-1)
24.02	3.7047	100.0	(2,1,0)
24.43	3.6442	4.6	(2,2,2)
29.00	3.0785	46.0	(2,2,0)
32.04	2.7931	7.5	(2,-1,0)
32.04	2.7931	7.6	(2,0,-1)
32.19	2.7806	31.5	(3,2,1)
35.87	2.5035	9.5	(3,1,0)
36.17	2.4837	4.3	(1,-2,1)
36.17	2.4837	8.7	(2,-1,-1)
40.95	2.2037	1.6	(4,2,2)
42.74	2.1154	5.8	(4,3,2)
43.26	2.0916	1.9	(4,1,2)
43.89	2.0630	3.8	(3,1,-1)
44.13	2.0523	1.5	(3,3,0)
44.62	2.0306	2.5	(3,0,-1)
46.29	1.9613	9.4	(4,1,3)
46.29	1.9613	1.9	(4,3,1)
47.01	1.9330	7.7	(3,2,-1)
48.26	1.8857	3.5	(4,4,2)
49.19	1.8523	11.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.25947

eV/atom

Energy/atom

-7.80868

eV/atom

Energy above Hull

0.0735

eV/atom

Uncorrected Energy

-7.0810

eV/atom

Volume/atom

13.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

4.0697

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6715

smaller = more stable mixing

VEC

4.471

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjjy aaadzrwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775201

Reference Citation

The crystal structure and related material properties of Cr3Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775201, 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_Cr3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82019138
_cell_length_b   8.82019147
_cell_length_c   8.82019152
_cell_angle_alpha   58.38213339
_cell_angle_beta   58.38212752
_cell_angle_gamma   58.38213487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Fe(PO4)6
_chemical_formula_sum   'Cr3 Fe1 P6 O24'
_cell_volume   467.22897603
_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
  Cr  Cr0  1  0.14288800  0.14288800  0.14288800  1.0
  Cr  Cr1  1  0.35725800  0.35725800  0.35725800  1.0
  Cr  Cr2  1  0.64270700  0.64270700  0.64270700  1.0
  Fe  Fe3  1  0.85693800  0.85693800  0.85693800  1.0
  P  P4  1  0.03428000  0.75058400  0.46418200  1.0
  P  P5  1  0.46418200  0.03428000  0.75058400  1.0
  P  P6  1  0.75058400  0.46418200  0.03428000  1.0
  P  P7  1  0.25215200  0.53236600  0.96674300  1.0
  P  P8  1  0.53236600  0.96674300  0.25215200  1.0
  P  P9  1  0.96674300  0.25215200  0.53236600  1.0
  O  O10  1  0.13609100  0.28700200  0.50192700  1.0
  O  O11  1  0.28700200  0.50192700  0.13609100  1.0
  O  O12  1  0.06296300  0.92284400  0.28059000  1.0
  O  O13  1  0.50192700  0.13609100  0.28700200  1.0
  O  O14  1  0.21860700  0.57876000  0.42986600  1.0
  O  O15  1  0.01507700  0.77248100  0.63452800  1.0
  O  O16  1  0.28059000  0.06296300  0.92284400  1.0
  O  O17  1  0.42986600  0.21860700  0.57876000  1.0
  O  O18  1  0.57876000  0.42986600  0.21860700  1.0
  O  O19  1  0.22276200  0.36192700  0.99211300  1.0
  O  O20  1  0.08099500  0.71432300  0.94235900  1.0
  O  O21  1  0.36192700  0.99211300  0.22276200  1.0
  O  O22  1  0.63452800  0.01507700  0.77248100  1.0
  O  O23  1  0.92284400  0.28059000  0.06296300  1.0
  O  O24  1  0.77248100  0.63452800  0.01507700  1.0
  O  O25  1  0.42617200  0.55931400  0.78389500  1.0
  O  O26  1  0.55931400  0.78389500  0.42617200  1.0
  O  O27  1  0.71432300  0.94235900  0.08099500  1.0
  O  O28  1  0.99211300  0.22276200  0.36192700  1.0
  O  O29  1  0.78389500  0.42617200  0.55931400  1.0
  O  O30  1  0.49107500  0.86296400  0.72126700  1.0
  O  O31  1  0.94235900  0.08099500  0.71432300  1.0
  O  O32  1  0.72126700  0.49107500  0.86296400  1.0
  O  O33  1  0.86296400  0.72126700  0.49107500  1.0

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