CrFe3Cu2(PO4)6

高熵材料 HEA

MP-ID: mp-773538 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CrFe3Cu2(PO4)6

MP-ID

mp-773538

Elements

Sites

Density

3.3792

g/cm³

Volume

450.34

Å³

Cell a

8.5814

Cell b

8.5814

Cell c

8.5814

α Angle

60.35

β Angle

60.35

γ Angle

60.35

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
14.56	6.0837	3.7	(1,1,0)
20.59	4.3131	33.2	(1,-1,0)
20.59	4.3131	66.3	(1,0,-1)
20.70	4.2906	7.5	(2,1,1)
24.25	3.6703	100.0	(2,1,0)
25.31	3.5185	20.6	(2,0,0)
29.36	3.0418	8.3	(2,2,0)
31.98	2.7983	16.3	(2,0,-1)
32.85	2.7264	8.3	(2,1,-1)
32.99	2.7150	79.9	(3,2,1)
36.07	2.4902	42.9	(2,-1,-1)
36.13	2.4858	1.3	(3,1,0)
36.33	2.4729	2.8	(3,3,2)
38.44	2.3421	1.1	(3,2,0)
41.89	2.1566	2.4	(2,0,-2)
42.12	2.1453	11.2	(4,2,2)
43.94	2.0607	2.7	(3,1,-1)
44.08	2.0545	1.5	(4,2,1)
44.19	2.0496	4.6	(4,3,2)
44.69	2.0279	5.5	(3,0,3)
44.69	2.0279	2.7	(1,1,4)
47.33	1.9208	24.1	(4,1,3)
47.33	1.9208	12.0	(4,3,1)
49.04	1.8575	1.4	(4,0,1)

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Energy Properties

Formation Energy/atom

-2.17964

eV/atom

Energy/atom

-7.58257

eV/atom

Energy above Hull

0.0621

eV/atom

Uncorrected Energy

-6.8810

eV/atom

Volume/atom

12.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.031090

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

1.4000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6842

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzigs aaadzphb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773538

Reference Citation

The crystal structure and related material properties of CrFe3Cu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-773538, 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_CrFe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58136175
_cell_length_b   8.58136175
_cell_length_c   8.58136188
_cell_angle_alpha   60.34596830
_cell_angle_beta   60.34596830
_cell_angle_gamma   60.34597477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe3Cu2(PO4)6
_chemical_formula_sum   'Cr1 Fe3 Cu2 P6 O24'
_cell_volume   450.33894704
_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  0.85872700  0.85872700  0.85872700  1.0
  Fe  Fe1  1  0.14389300  0.14389300  0.14389300  1.0
  Fe  Fe2  1  0.35567600  0.35567600  0.35567600  1.0
  Fe  Fe3  1  0.64427800  0.64427800  0.64427800  1.0
  Cu  Cu4  1  0.00068900  0.00068900  0.00068900  1.0
  Cu  Cu5  1  0.50013200  0.50013200  0.50013200  1.0
  P  P6  1  0.45805600  0.75034900  0.04271500  1.0
  P  P7  1  0.75034900  0.04271500  0.45805600  1.0
  P  P8  1  0.04271500  0.45805600  0.75034900  1.0
  P  P9  1  0.95526600  0.54383900  0.24884300  1.0
  P  P10  1  0.24884300  0.95526600  0.54383900  1.0
  P  P11  1  0.54383900  0.24884300  0.95526600  1.0
  O  O12  1  0.50920500  0.30922500  0.11309800  1.0
  O  O13  1  0.11309800  0.50920500  0.30922500  1.0
  O  O14  1  0.26260200  0.91374600  0.05614100  1.0
  O  O15  1  0.30922500  0.11309800  0.50920500  1.0
  O  O16  1  0.61920000  0.81227800  0.00186100  1.0
  O  O17  1  0.44715200  0.58645900  0.23989300  1.0
  O  O18  1  0.91374600  0.05614100  0.26260200  1.0
  O  O19  1  0.58645900  0.23989300  0.44715200  1.0
  O  O20  1  0.99262700  0.38655700  0.18654000  1.0
  O  O21  1  0.23989300  0.44715200  0.58645900  1.0
  O  O22  1  0.93981300  0.74100500  0.08344500  1.0
  O  O23  1  0.18654000  0.99262700  0.38655700  1.0
  O  O24  1  0.81227800  0.00186100  0.61920000  1.0
  O  O25  1  0.05614100  0.26260200  0.91374600  1.0
  O  O26  1  0.75662200  0.56098300  0.41122200  1.0
  O  O27  1  0.00186100  0.61920000  0.81227800  1.0
  O  O28  1  0.41122200  0.75662200  0.56098300  1.0
  O  O29  1  0.08344500  0.93981300  0.74100500  1.0
  O  O30  1  0.56098300  0.41122200  0.75662200  1.0
  O  O31  1  0.38655700  0.18654000  0.99262700  1.0
  O  O32  1  0.68644300  0.88637500  0.49504500  1.0
  O  O33  1  0.74100500  0.08344500  0.93981300  1.0
  O  O34  1  0.88637500  0.49504500  0.68644300  1.0
  O  O35  1  0.49504500  0.68644300  0.88637500  1.0

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