Fe3Cu2Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776055 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3Cu2Sb(PO4)6

MP-ID

mp-776055

Elements

Sites

Density

3.5953

g/cm³

Volume

455.50

Å³

Cell a

8.6289

Cell b

8.6289

Cell c

8.6289

α Angle

60.12

β Angle

60.12

γ Angle

60.12

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
12.55	7.0557	7.1	(1,0,0)
12.57	7.0394	3.0	(1,1,1)
14.50	6.1069	5.4	(1,1,0)
20.55	4.3220	100.0	(1,0,-1)
20.59	4.3145	16.3	(2,1,1)
24.15	3.6855	1.9	(1,1,-1)
24.16	3.6832	73.5	(2,1,0)
24.19	3.6785	3.0	(2,2,1)
25.24	3.5279	12.4	(2,0,0)
25.30	3.5197	1.6	(2,2,2)
29.25	3.0534	12.4	(2,2,0)
31.91	2.8043	12.8	(2,0,-1)
31.95	2.8013	1.4	(3,1,1)
31.98	2.7982	1.3	(3,2,2)
32.77	2.7330	5.9	(2,1,-1)
32.82	2.7292	72.2	(3,2,1)
35.99	2.4953	40.4	(2,-1,-1)
36.01	2.4938	1.5	(3,1,0)
36.01	2.4938	3.0	(1,3,0)
36.08	2.4895	3.6	(3,3,2)
38.27	2.3519	1.0	(3,0,0)
38.29	2.3507	2.3	(3,2,0)
41.80	2.1610	4.1	(2,0,-2)
41.88	2.1572	9.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.18657

eV/atom

Energy/atom

-7.43606

eV/atom

Energy above Hull

0.0559

eV/atom

Uncorrected Energy

-6.7901

eV/atom

Volume/atom

12.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037320

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

0.9661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6664

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkdw aaadzgcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776055

Reference Citation

The crystal structure and related material properties of Fe3Cu2Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776055, 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_Fe3Cu2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62893180
_cell_length_b   8.62893117
_cell_length_c   8.62893122
_cell_angle_alpha   60.11517011
_cell_angle_beta   60.11517252
_cell_angle_gamma   60.11517279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu2Sb(PO4)6
_chemical_formula_sum   'Fe3 Cu2 Sb1 P6 O24'
_cell_volume   455.49938294
_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  0.14499800  0.14499800  0.14499800  1.0
  Fe  Fe1  1  0.35502800  0.35502800  0.35502800  1.0
  Fe  Fe2  1  0.64358600  0.64358600  0.64358600  1.0
  Cu  Cu3  1  0.00709400  0.00709400  0.00709400  1.0
  Cu  Cu4  1  0.49995500  0.49995500  0.49995500  1.0
  Sb  Sb5  1  0.85703800  0.85703800  0.85703800  1.0
  P  P6  1  0.04587000  0.74669900  0.45372400  1.0
  P  P7  1  0.45372400  0.04587000  0.74669900  1.0
  P  P8  1  0.74669900  0.45372400  0.04587000  1.0
  P  P9  1  0.25267700  0.53910400  0.95502700  1.0
  P  P10  1  0.53910400  0.95502700  0.25267700  1.0
  P  P11  1  0.95502700  0.25267700  0.53910400  1.0
  O  O12  1  0.11389800  0.30542100  0.50904600  1.0
  O  O13  1  0.30542100  0.50904600  0.11389800  1.0
  O  O14  1  0.05963000  0.91325000  0.26353100  1.0
  O  O15  1  0.50904600  0.11389800  0.30542100  1.0
  O  O16  1  0.01198000  0.80754100  0.61537800  1.0
  O  O17  1  0.23884800  0.58422400  0.44390800  1.0
  O  O18  1  0.26353100  0.05963000  0.91325000  1.0
  O  O19  1  0.44390800  0.23884800  0.58422400  1.0
  O  O20  1  0.18645400  0.38612200  0.99336900  1.0
  O  O21  1  0.58422400  0.44390800  0.23884800  1.0
  O  O22  1  0.08324600  0.73928200  0.94063000  1.0
  O  O23  1  0.38612200  0.99336900  0.18645400  1.0
  O  O24  1  0.61537800  0.01198000  0.80754100  1.0
  O  O25  1  0.91325000  0.26353100  0.05963000  1.0
  O  O26  1  0.41152300  0.56072400  0.75905700  1.0
  O  O27  1  0.80754100  0.61537800  0.01198000  1.0
  O  O28  1  0.56072400  0.75905700  0.41152300  1.0
  O  O29  1  0.73928200  0.94063000  0.08324600  1.0
  O  O30  1  0.75905700  0.41152300  0.56072400  1.0
  O  O31  1  0.99336900  0.18645400  0.38612200  1.0
  O  O32  1  0.49884800  0.88427200  0.68902000  1.0
  O  O33  1  0.94063000  0.08324600  0.73928200  1.0
  O  O34  1  0.68902000  0.49884800  0.88427200  1.0
  O  O35  1  0.88427200  0.68902000  0.49884800  1.0

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