Fe3Co2Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758618 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3Co2Sn(PO4)6

MP-ID

mp-758618

Elements

Sites

Density

3.5959

g/cm³

Volume

449.75

Å³

Cell a

8.5143

Cell b

8.5143

Cell c

8.5143

α Angle

61.36

β Angle

61.36

γ Angle

61.36

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
12.52	7.0692	6.4	(1,0,0)
12.87	6.8797	2.4	(1,1,1)
14.57	6.0798	5.3	(1,1,0)
20.44	4.3442	100.0	(1,0,-1)
20.88	4.2553	17.8	(2,1,1)
24.04	3.7012	2.1	(1,1,-1)
24.23	3.6732	80.3	(2,1,0)
24.60	3.6190	2.8	(2,2,1)
25.20	3.5346	11.9	(2,0,0)
25.90	3.4399	1.7	(2,2,2)
29.38	3.0399	11.4	(2,2,0)
31.76	2.8173	8.8	(2,0,-1)
31.76	2.8173	4.4	(2,-1,0)
32.19	2.7805	1.3	(3,1,1)
32.62	2.7452	1.2	(3,2,2)
32.66	2.7417	4.3	(2,1,-1)
33.22	2.6968	73.0	(3,2,1)
35.80	2.5081	14.7	(1,1,-2)
35.80	2.5081	29.3	(2,-1,-1)
36.06	2.4907	8.1	(3,1,0)
36.83	2.4404	2.0	(3,3,2)
38.19	2.3564	1.3	(3,0,0)
38.44	2.3419	3.3	(3,2,0)
41.58	2.1721	2.6	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.24707

eV/atom

Energy/atom

-7.66180

eV/atom

Energy above Hull

0.0681

eV/atom

Uncorrected Energy

-6.9248

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048920

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

1.3914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6718

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbkr aaadzjaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758618

Reference Citation

The crystal structure and related material properties of Fe3Co2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758618, 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_Fe3Co2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51424501
_cell_length_b   8.51424501
_cell_length_c   8.51424518
_cell_angle_alpha   61.35709681
_cell_angle_beta   61.35709681
_cell_angle_gamma   61.35709366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Co2Sn(PO4)6
_chemical_formula_sum   'Fe3 Co2 Sn1 P6 O24'
_cell_volume   449.74752154
_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  0.64592100  0.64592100  0.64592100  1.0
  Fe  Fe1  1  0.85378500  0.85378500  0.85378500  1.0
  Fe  Fe2  1  0.35566000  0.35566000  0.35566000  1.0
  Co  Co3  1  0.99433400  0.99433400  0.99433400  1.0
  Co  Co4  1  0.50085500  0.50085500  0.50085500  1.0
  Sn  Sn5  1  0.14347100  0.14347100  0.14347100  1.0
  P  P6  1  0.95102200  0.25303900  0.54971000  1.0
  P  P7  1  0.54971000  0.95102200  0.25303900  1.0
  P  P8  1  0.25303900  0.54971000  0.95102200  1.0
  P  P9  1  0.74593300  0.45764300  0.04747500  1.0
  P  P10  1  0.45764300  0.04747500  0.74593300  1.0
  P  P11  1  0.04747500  0.74593300  0.45764300  1.0
  O  O12  1  0.50184300  0.10996700  0.31941700  1.0
  O  O13  1  0.31941700  0.50184300  0.10996700  1.0
  O  O14  1  0.10996700  0.31941700  0.50184300  1.0
  O  O15  1  0.93788300  0.09352400  0.74729100  1.0
  O  O16  1  0.98588600  0.18158300  0.39672900  1.0
  O  O17  1  0.75195400  0.40820300  0.56433200  1.0
  O  O18  1  0.74729100  0.93788300  0.09352400  1.0
  O  O19  1  0.56433200  0.75195400  0.40820300  1.0
  O  O20  1  0.82021200  0.60944900  0.00510000  1.0
  O  O21  1  0.40820300  0.56433200  0.75195400  1.0
  O  O22  1  0.90481900  0.25497400  0.05970000  1.0
  O  O23  1  0.60944900  0.00510000  0.82021200  1.0
  O  O24  1  0.39672900  0.98588600  0.18158300  1.0
  O  O25  1  0.09352400  0.74729100  0.93788300  1.0
  O  O26  1  0.59178200  0.44098100  0.24757500  1.0
  O  O27  1  0.18158300  0.39672900  0.98588600  1.0
  O  O28  1  0.44098100  0.24757500  0.59178200  1.0
  O  O29  1  0.25497400  0.05970000  0.90481900  1.0
  O  O30  1  0.24757500  0.59178200  0.44098100  1.0
  O  O31  1  0.00510000  0.82021200  0.60944900  1.0
  O  O32  1  0.05970000  0.90481900  0.25497400  1.0
  O  O33  1  0.89268100  0.67766100  0.49759700  1.0
  O  O34  1  0.67766100  0.49759700  0.89268100  1.0
  O  O35  1  0.49759700  0.89268100  0.67766100  1.0

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