Fe3Cu2Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775221 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3Cu2Sn(PO4)6

MP-ID

mp-775221

Elements

Sites

Density

3.7716

g/cm³

Volume

432.86

Å³

Cell a

8.4112

Cell b

8.4112

Cell c

8.4112

α Angle

61.28

β Angle

61.28

γ Angle

61.28

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
12.69	6.9769	6.1	(1,0,0)
13.02	6.8007	2.3	(1,1,1)
14.76	6.0029	4.1	(1,1,0)
14.76	6.0029	2.1	(0,1,1)
20.72	4.2865	100.0	(1,0,-1)
21.13	4.2040	14.5	(2,1,1)
24.37	3.6523	1.3	(1,1,-1)
24.55	3.6263	73.9	(2,1,0)
24.90	3.5759	2.5	(2,2,1)
25.53	3.4884	13.2	(2,0,0)
26.21	3.4003	1.7	(2,2,2)
29.77	3.0014	6.1	(2,2,0)
29.77	3.0014	3.0	(0,2,2)
32.20	2.7800	11.9	(2,0,-1)
32.61	2.7459	1.1	(3,1,1)
33.02	2.7130	1.1	(3,2,2)
33.11	2.7057	5.2	(2,1,-1)
33.64	2.6639	35.6	(3,2,1)
33.64	2.6639	35.3	(2,3,1)
36.30	2.4748	14.3	(1,-2,1)
36.30	2.4748	28.7	(2,-1,-1)
36.55	2.4586	6.1	(3,1,0)
37.28	2.4119	2.8	(3,3,2)
38.72	2.3256	1.2	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.18300

eV/atom

Energy/atom

-7.42916

eV/atom

Energy above Hull

0.0691

eV/atom

Uncorrected Energy

-9.9339

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.7657

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041040

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

0.9615

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6700

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.955

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkag aaagiule

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775221

Reference Citation

The crystal structure and related material properties of Fe3Cu2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775221, 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_Fe3Cu2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41117864
_cell_length_b   8.41117812
_cell_length_c   8.41117849
_cell_angle_alpha   61.27722253
_cell_angle_beta   61.27721523
_cell_angle_gamma   61.27721931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu2Sn(PO4)6
_chemical_formula_sum   'Fe3 Cu2 Sn1 P6 O24'
_cell_volume   432.86303659
_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  0.14518447  0.14518447  0.14518447  1.0
  Fe  Fe1  1  0.35475934  0.35475934  0.35475934  1.0
  Fe  Fe2  1  0.64422324  0.64422324  0.64422324  1.0
  Cu  Cu3  1  0.00422300  0.00422300  0.00422300  1.0
  Cu  Cu4  1  0.49924013  0.49924013  0.49924013  1.0
  Sn  Sn5  1  0.85707291  0.85707291  0.85707291  1.0
  P  P6  1  0.74785851  0.44954460  0.04967379  1.0
  P  P7  1  0.04967379  0.74785851  0.44954460  1.0
  P  P8  1  0.44954460  0.04967379  0.74785851  1.0
  P  P9  1  0.25434988  0.54256393  0.95189161  1.0
  P  P10  1  0.54256393  0.95189161  0.25434988  1.0
  P  P11  1  0.95189161  0.25434988  0.54256393  1.0
  O  O12  1  0.10689378  0.32424214  0.50063850  1.0
  O  O13  1  0.32424214  0.50063850  0.10689378  1.0
  O  O14  1  0.06381486  0.90690366  0.25235467  1.0
  O  O15  1  0.50063850  0.10689378  0.32424214  1.0
  O  O16  1  0.01308905  0.81855291  0.60405558  1.0
  O  O17  1  0.24763188  0.59060208  0.43699460  1.0
  O  O18  1  0.25235467  0.06381486  0.90690366  1.0
  O  O19  1  0.43699460  0.24763188  0.59060208  1.0
  O  O20  1  0.17964089  0.39028135  0.99477651  1.0
  O  O21  1  0.59060208  0.43699460  0.24763188  1.0
  O  O22  1  0.09456800  0.74429481  0.94119219  1.0
  O  O23  1  0.39028135  0.99477651  0.17964089  1.0
  O  O24  1  0.60405558  0.01308905  0.81855291  1.0
  O  O25  1  0.90690366  0.25235467  0.06381486  1.0
  O  O26  1  0.40835841  0.56006886  0.75168538  1.0
  O  O27  1  0.81855291  0.60405558  0.01308905  1.0
  O  O28  1  0.56006886  0.75168538  0.40835841  1.0
  O  O29  1  0.74429481  0.94119219  0.09456800  1.0
  O  O30  1  0.75168538  0.40835841  0.56006886  1.0
  O  O31  1  0.99477651  0.17964089  0.39028135  1.0
  O  O32  1  0.49762552  0.88882599  0.68232397  1.0
  O  O33  1  0.94119219  0.09456800  0.74429481  1.0
  O  O34  1  0.68232397  0.49762552  0.88882599  1.0
  O  O35  1  0.88882599  0.68232397  0.49762552  1.0

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