CrFe3Ni2(PO4)6

高熵材料 HEA

MP-ID: mp-850902 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CrFe3Ni2(PO4)6

MP-ID

mp-850902

Elements

Sites

Density

3.4206

g/cm³

Volume

440.19

Å³

Cell a

8.4652

Cell b

8.4652

Cell c

8.4652

α Angle

61.17

β Angle

61.17

γ Angle

61.17

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
14.67	6.0367	4.1	(1,1,0)
20.62	4.3069	100.0	(1,0,-1)
21.00	4.2313	9.0	(2,1,1)
24.41	3.6462	88.2	(2,1,0)
24.41	3.6462	18.3	(1,0,2)
25.40	3.5061	6.7	(2,0,0)
25.40	3.5061	13.4	(0,2,0)
29.60	3.0184	7.2	(2,2,0)
32.04	2.7934	10.7	(2,0,-1)
32.04	2.7934	5.4	(0,2,-1)
32.94	2.7190	6.8	(2,1,-1)
33.43	2.6808	79.5	(3,2,1)
36.12	2.4866	30.4	(2,-1,-1)
36.12	2.4866	15.2	(1,1,-2)
36.35	2.4718	1.9	(1,3,0)
37.01	2.4289	1.8	(3,3,2)
38.73	2.3251	1.9	(3,2,0)
41.95	2.1535	1.4	(2,0,-2)
42.74	2.1157	11.5	(4,2,2)
44.08	2.0544	2.0	(3,1,-1)
44.55	2.0336	1.4	(4,2,1)
44.93	2.0174	4.6	(4,3,2)
45.05	2.0122	5.8	(4,1,1)
45.05	2.0122	1.6	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.24974

eV/atom

Energy/atom

-7.74606

eV/atom

Energy above Hull

0.0397

eV/atom

Uncorrected Energy

-6.9034

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

1.0350

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6834

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmes aaadzqwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850902

Reference Citation

The crystal structure and related material properties of CrFe3Ni2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850902, 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_CrFe3Ni2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46520865
_cell_length_b   8.46520791
_cell_length_c   8.46520731
_cell_angle_alpha   61.16523044
_cell_angle_beta   61.16523432
_cell_angle_gamma   61.16523805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe3Ni2(PO4)6
_chemical_formula_sum   'Cr1 Fe3 Ni2 P6 O24'
_cell_volume   440.18699433
_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  0.85796200  0.85796200  0.85796200  1.0
  Fe  Fe1  1  0.14400600  0.14400600  0.14400600  1.0
  Fe  Fe2  1  0.35557900  0.35557900  0.35557900  1.0
  Fe  Fe3  1  0.64400600  0.64400600  0.64400600  1.0
  Ni  Ni4  1  0.00109600  0.00109600  0.00109600  1.0
  Ni  Ni5  1  0.50033000  0.50033000  0.50033000  1.0
  P  P6  1  0.04517100  0.74969800  0.45464400  1.0
  P  P7  1  0.45464400  0.04517100  0.74969800  1.0
  P  P8  1  0.74969800  0.45464400  0.04517100  1.0
  P  P9  1  0.24913500  0.54648000  0.95229100  1.0
  P  P10  1  0.54648000  0.95229100  0.24913500  1.0
  P  P11  1  0.95229100  0.24913500  0.54648000  1.0
  O  O12  1  0.10960700  0.31431400  0.50968900  1.0
  O  O13  1  0.31431400  0.50968900  0.10960700  1.0
  O  O14  1  0.06026000  0.90835400  0.25652600  1.0
  O  O15  1  0.50968900  0.10960700  0.31431400  1.0
  O  O16  1  0.99946200  0.82136800  0.61552800  1.0
  O  O17  1  0.24330500  0.59200100  0.44699700  1.0
  O  O18  1  0.25652600  0.06026000  0.90835400  1.0
  O  O19  1  0.44699700  0.24330500  0.59200100  1.0
  O  O20  1  0.17652900  0.39215700  0.99483000  1.0
  O  O21  1  0.59200100  0.44699700  0.24330500  1.0
  O  O22  1  0.08658700  0.74737400  0.93629700  1.0
  O  O23  1  0.39215700  0.99483000  0.17652900  1.0
  O  O24  1  0.61552800  0.99946200  0.82136800  1.0
  O  O25  1  0.90835400  0.25652600  0.06026000  1.0
  O  O26  1  0.40510100  0.56403700  0.75258100  1.0
  O  O27  1  0.82136800  0.61552800  0.99946200  1.0
  O  O28  1  0.56403700  0.75258100  0.40510100  1.0
  O  O29  1  0.74737400  0.93629700  0.08658700  1.0
  O  O30  1  0.75258100  0.40510100  0.56403700  1.0
  O  O31  1  0.99483000  0.17652900  0.39215700  1.0
  O  O32  1  0.49723300  0.89003000  0.67943700  1.0
  O  O33  1  0.93629700  0.08658700  0.74737400  1.0
  O  O34  1  0.67943700  0.49723300  0.89003000  1.0
  O  O35  1  0.89003000  0.67943700  0.49723300  1.0

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