Fe2Cu(PO4)3

高熵材料 HEA

MP-ID: mp-775240 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Fe2Cu(PO4)3

MP-ID

mp-775240

Elements

Sites

Density

3.4434

g/cm³

Volume

443.81

Å³

Cell a

8.5067

Cell b

8.5067

Cell c

8.5067

α Angle

60.87

β Angle

60.87

γ Angle

60.87

Space Group

R-3c

Point Group

-3m

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
14.63	6.0537	4.2	(1,1,0)
20.61	4.3091	100.0	(1,0,-1)
20.89	4.2526	7.6	(2,1,1)
24.35	3.6549	99.4	(2,1,0)
25.37	3.5106	20.3	(2,0,0)
29.51	3.0268	6.3	(2,2,0)
32.02	2.7951	15.1	(2,0,-1)
32.91	2.7217	7.0	(2,1,-1)
33.27	2.6931	80.9	(3,2,1)
36.10	2.4879	45.1	(2,-1,-1)
36.27	2.4769	1.1	(1,3,0)
36.27	2.4769	1.1	(3,1,0)
36.76	2.4447	2.0	(3,3,2)
38.62	2.3312	1.5	(3,2,0)
41.93	2.1546	2.6	(2,0,-2)
42.52	2.1263	11.1	(4,2,2)
44.03	2.0566	1.2	(1,3,-1)
44.03	2.0566	1.2	(3,1,-1)
44.66	2.0290	4.2	(4,3,2)
44.92	2.0179	8.6	(4,1,1)
47.69	1.9068	11.5	(3,4,1)
47.69	1.9068	23.1	(4,3,1)
49.21	1.8515	1.6	(1,4,0)
49.21	1.8515	3.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.11871

eV/atom

Energy/atom

-7.48878

eV/atom

Energy above Hull

0.0823

eV/atom

Uncorrected Energy

-6.7801

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.3452

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045840

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.9601

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.143%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6758

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjne aaadzsni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775240

Reference Citation

The crystal structure and related material properties of Fe2Cu(PO4)3 were obtained from the Materials Project database (MP-ID: mp-775240, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe2Cu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50668289
_cell_length_b   8.50668370
_cell_length_c   8.50668298
_cell_angle_alpha   60.86941978
_cell_angle_beta   60.86941619
_cell_angle_gamma   60.86941674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu(PO4)3
_chemical_formula_sum   'Fe4 Cu2 P6 O24'
_cell_volume   443.80881949
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.14433900  0.14433900  0.14433900  1.0
  Fe  Fe1  1  0.35566100  0.35566100  0.35566100  1.0
  Fe  Fe2  1  0.64433900  0.64433900  0.64433900  1.0
  Fe  Fe3  1  0.85566100  0.85566100  0.85566100  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.04594400  0.75000000  0.45405600  1.0
  P  P7  1  0.45405600  0.04594400  0.75000000  1.0
  P  P8  1  0.75000000  0.45405600  0.04594400  1.0
  P  P9  1  0.25000000  0.54594400  0.95405600  1.0
  P  P10  1  0.54594400  0.95405600  0.25000000  1.0
  P  P11  1  0.95405600  0.25000000  0.54594400  1.0
  O  O12  1  0.10918400  0.31964100  0.50438600  1.0
  O  O13  1  0.31964100  0.50438600  0.10918400  1.0
  O  O14  1  0.05986600  0.91039800  0.25492900  1.0
  O  O15  1  0.50438600  0.10918400  0.31964100  1.0
  O  O16  1  0.00438600  0.81964100  0.60918300  1.0
  O  O17  1  0.24507100  0.58960200  0.44013400  1.0
  O  O18  1  0.25492900  0.05986600  0.91039800  1.0
  O  O19  1  0.44013400  0.24507100  0.58960200  1.0
  O  O20  1  0.18035900  0.39081700  0.99561400  1.0
  O  O21  1  0.58960200  0.44013400  0.24507100  1.0
  O  O22  1  0.08960200  0.74507100  0.94013400  1.0
  O  O23  1  0.39081700  0.99561400  0.18035900  1.0
  O  O24  1  0.60918300  0.00438600  0.81964100  1.0
  O  O25  1  0.91039800  0.25492900  0.05986600  1.0
  O  O26  1  0.41039800  0.55986600  0.75492900  1.0
  O  O27  1  0.81964100  0.60918300  0.00438600  1.0
  O  O28  1  0.55986600  0.75492900  0.41039800  1.0
  O  O29  1  0.74507100  0.94013400  0.08960200  1.0
  O  O30  1  0.75492900  0.41039800  0.55986600  1.0
  O  O31  1  0.99561400  0.18035900  0.39081700  1.0
  O  O32  1  0.49561400  0.89081700  0.68035900  1.0
  O  O33  1  0.94013400  0.08960200  0.74507100  1.0
  O  O34  1  0.68035900  0.49561400  0.89081700  1.0
  O  O35  1  0.89081700  0.68035900  0.49561400  1.0

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