Fe3CoCu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757713 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3CoCu2(PO4)6

MP-ID

mp-757713

Elements

Sites

Density

3.5306

g/cm³

Volume

434.30

Å³

Cell a

8.4784

Cell b

8.5224

Cell c

8.5224

α Angle

60.00

β Angle

59.83

γ Angle

59.83

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
14.74	6.0106	3.6	(1,1,0)
20.85	4.2612	100.0	(1,2,1)
20.96	4.2391	2.9	(2,1,1)
20.96	4.2391	5.7	(1,0,-1)
24.55	3.6262	92.4	(2,2,1)
25.63	3.4762	19.0	(2,2,2)
29.73	3.0053	9.5	(2,2,0)
32.38	2.7647	15.9	(2,3,2)
33.26	2.6936	1.4	(2,3,1)
33.26	2.6936	6.8	(2,1,3)
33.40	2.6824	75.7	(3,2,1)
36.52	2.4602	27.7	(2,3,3)
36.52	2.4602	13.9	(1,0,3)
36.59	2.4559	1.4	(3,3,2)
36.79	2.4432	3.1	(3,1,0)
38.92	2.3139	1.1	(3,3,1)
42.43	2.1306	1.8	(2,4,2)
42.66	2.1196	3.7	(4,2,2)
42.66	2.1196	7.4	(2,0,-2)
44.50	2.0359	1.3	(3,4,2)
44.50	2.0359	1.2	(1,2,4)
44.64	2.0298	1.4	(4,3,2)
44.75	2.0250	1.4	(4,2,1)
44.75	2.0250	2.8	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.06489

eV/atom

Energy/atom

-7.39783

eV/atom

Energy above Hull

0.0976

eV/atom

Uncorrected Energy

-6.7063

eV/atom

Volume/atom

12.06

Å³

c/a Ratio

1.0052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.7709

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040920

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.4183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6735

smaller = more stable mixing

VEC

5.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtnko aaadzomi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757713

Reference Citation

The crystal structure and related material properties of Fe3CoCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757713, 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_Fe3CoCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47841143
_cell_length_b   8.52240906
_cell_length_c   8.52240857
_cell_angle_alpha   59.99999495
_cell_angle_beta   59.82818251
_cell_angle_gamma   59.82818303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3CoCu2(PO4)6
_chemical_formula_sum   'Fe3 Co1 Cu2 P6 O24'
_cell_volume   434.30160499
_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  0.06619200  0.64460300  0.64460300  1.0
  Fe  Fe1  1  0.43047400  0.85650800  0.85650800  1.0
  Fe  Fe2  1  0.93146500  0.35617900  0.35617900  1.0
  Co  Co3  1  0.57751500  0.14082800  0.14082800  1.0
  Cu  Cu4  1  0.99833000  0.00055700  0.00055700  1.0
  Cu  Cu5  1  0.49940600  0.50019800  0.50019800  1.0
  P  P6  1  0.25431900  0.24919900  0.53691200  1.0
  P  P7  1  0.25431900  0.95957100  0.24919900  1.0
  P  P8  1  0.25431900  0.53691200  0.95957100  1.0
  P  P9  1  0.74554100  0.45477800  0.04564000  1.0
  P  P10  1  0.74554100  0.04564000  0.75404200  1.0
  P  P11  1  0.74554100  0.75404200  0.45477800  1.0
  O  O12  1  0.06773700  0.11507800  0.31182900  1.0
  O  O13  1  0.06773700  0.50535700  0.11507800  1.0
  O  O14  1  0.06773700  0.31182900  0.50535700  1.0
  O  O15  1  0.23316200  0.08515900  0.73605600  1.0
  O  O16  1  0.43924900  0.19196600  0.37525900  1.0
  O  O17  1  0.27304600  0.41308600  0.55376500  1.0
  O  O18  1  0.23316200  0.94562400  0.08515900  1.0
  O  O19  1  0.27304600  0.76010400  0.41308600  1.0
  O  O20  1  0.56344900  0.61459400  0.00925500  1.0
  O  O21  1  0.27304600  0.55376500  0.76010400  1.0
  O  O22  1  0.76315300  0.25643900  0.05808600  1.0
  O  O23  1  0.56344900  0.00925500  0.81270300  1.0
  O  O24  1  0.43924900  0.99352700  0.19196600  1.0
  O  O25  1  0.23316200  0.73605600  0.94562400  1.0
  O  O26  1  0.72804200  0.43842500  0.24366000  1.0
  O  O27  1  0.43924900  0.37525900  0.99352700  1.0
  O  O28  1  0.72804200  0.24366000  0.58987400  1.0
  O  O29  1  0.76315300  0.05808600  0.92232300  1.0
  O  O30  1  0.72804200  0.58987400  0.43842500  1.0
  O  O31  1  0.56344900  0.81270300  0.61459400  1.0
  O  O32  1  0.76315300  0.92232300  0.25643900  1.0
  O  O33  1  0.93117600  0.69455000  0.48752900  1.0
  O  O34  1  0.93117600  0.48752900  0.88674600  1.0
  O  O35  1  0.93117600  0.88674600  0.69455000  1.0

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