Fe3Cu(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775191 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Fe3Cu(PO4)4

MP-ID

mp-775191

Elements

Sites

Density

3.5674

g/cm³

Volume

284.39

Å³

Cell a

4.8507

Cell b

9.9190

Cell c

5.9108

α Angle

90.00

β Angle

90.00

γ Angle

89.97

Space Group

Point Group

Crystal System

Monoclinic

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
8.92	9.9190	1.0	(0,1,0)
17.89	4.9595	98.2	(0,2,0)
20.38	4.3583	54.2	(1,1,0)
20.38	4.3568	64.9	(1,-1,0)
23.41	3.7993	29.2	(0,2,1)
23.73	3.7497	3.7	(1,0,1)
25.39	3.5078	63.4	(1,1,1)
25.40	3.5070	64.2	(1,-1,1)
25.68	3.4686	7.4	(1,2,0)
25.70	3.4670	6.3	(1,-2,0)
29.87	2.9915	8.5	(1,2,1)
29.88	2.9905	11.4	(1,-2,1)
30.24	2.9554	100.0	(0,0,2)
32.77	2.7326	8.6	(1,3,0)
32.79	2.7315	10.0	(1,-3,0)
35.35	2.5388	4.2	(0,2,2)
36.22	2.4804	70.2	(1,3,1)
36.23	2.4795	64.8	(1,-3,1)
36.74	2.4460	16.3	(1,1,2)
36.75	2.4458	20.4	(1,-1,2)
37.07	2.4254	2.1	(2,0,0)
38.20	2.3562	9.2	(2,1,0)
38.20	2.3557	9.0	(2,-1,0)
39.41	2.2867	11.6	(0,4,1)

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Energy Properties

Formation Energy/atom

-2.17992

eV/atom

Energy/atom

-7.61069

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-6.8707

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

1.2185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052750

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

0.8836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6774

smaller = more stable mixing

VEC

4.958

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.368

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjix aaaegine

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775191

Reference Citation

The crystal structure and related material properties of Fe3Cu(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775191, 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_Fe3Cu(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85071316
_cell_length_b   9.91898016
_cell_length_c   5.91077300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.97473591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu(PO4)4
_chemical_formula_sum   'Fe3 Cu1 P4 O16'
_cell_volume   284.39165898
_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
  Fe  Fe0  1  0.47109200  0.22696100  0.75000000  1.0
  Fe  Fe1  1  0.53080300  0.77209600  0.25000000  1.0
  Fe  Fe2  1  0.96762800  0.27362600  0.25000000  1.0
  Cu  Cu3  1  0.04466300  0.72376800  0.75000000  1.0
  P  P4  1  0.08286300  0.59682700  0.25000000  1.0
  P  P5  1  0.41872800  0.09542000  0.25000000  1.0
  P  P6  1  0.57673600  0.90153000  0.75000000  1.0
  P  P7  1  0.91943900  0.40747200  0.75000000  1.0
  O  O8  1  0.15364000  0.44644700  0.25000000  1.0
  O  O9  1  0.23357800  0.67182100  0.04934900  1.0
  O  O10  1  0.23357800  0.67182100  0.45065100  1.0
  O  O11  1  0.23142100  0.38411300  0.75000000  1.0
  O  O12  1  0.26216600  0.88814300  0.75000000  1.0
  O  O13  1  0.27397600  0.17090100  0.04728800  1.0
  O  O14  1  0.27397600  0.17090100  0.45271200  1.0
  O  O15  1  0.34536400  0.94565000  0.25000000  1.0
  O  O16  1  0.65262800  0.05181800  0.75000000  1.0
  O  O17  1  0.71851600  0.82684800  0.54608400  1.0
  O  O18  1  0.71851600  0.82684800  0.95391600  1.0
  O  O19  1  0.73060900  0.11615000  0.25000000  1.0
  O  O20  1  0.77106100  0.61643900  0.25000000  1.0
  O  O21  1  0.77499200  0.32937800  0.54769500  1.0
  O  O22  1  0.77499200  0.32937800  0.95230500  1.0
  O  O23  1  0.83903400  0.55564200  0.75000000  1.0

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