Fe3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775128 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3Sb(PO4)6

MP-ID

mp-775128

Elements

Sites

Density

2.9424

g/cm³

Volume

484.85

Å³

Cell a

8.9326

Cell b

8.9326

Cell c

8.9326

α Angle

58.34

β Angle

58.34

γ Angle

58.34

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
11.99	7.3835	4.7	(1,1,1)
12.40	7.1388	13.3	(1,0,0)
14.21	6.2334	68.4	(1,1,0)
19.89	4.4635	100.0	(2,1,1)
20.40	4.3539	58.7	(1,0,-1)
23.29	3.8197	2.0	(2,1,2)
23.29	3.8197	1.0	(2,2,1)
23.72	3.7504	77.5	(2,0,1)
23.72	3.7504	38.7	(2,1,0)
23.94	3.7171	2.9	(1,1,-1)
24.11	3.6917	2.8	(2,2,2)
24.95	3.5694	2.3	(2,0,0)
28.64	3.1167	74.5	(2,2,0)
30.64	2.9179	1.7	(3,2,2)
31.15	2.8714	1.4	(3,1,1)
31.65	2.8270	18.6	(2,0,-1)
31.78	2.8158	55.3	(3,2,1)
32.43	2.7604	2.9	(2,1,-1)
34.51	2.5991	2.9	(3,3,2)
35.42	2.5343	22.3	(3,1,0)
35.72	2.5137	26.0	(2,-1,-1)
37.52	2.3970	2.1	(3,2,0)
37.81	2.3796	1.9	(2,2,-1)
40.42	2.2317	4.2	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.17243

eV/atom

Energy/atom

-7.48958

eV/atom

Energy above Hull

0.0719

eV/atom

Uncorrected Energy

-6.8056

eV/atom

Volume/atom

14.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

0.6777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.357%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6312

smaller = more stable mixing

VEC

4.559

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.999

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadztog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775128

Reference Citation

The crystal structure and related material properties of Fe3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775128, 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_Fe3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93255837
_cell_length_b   8.93255837
_cell_length_c   8.93255856
_cell_angle_alpha   58.34223759
_cell_angle_beta   58.34223759
_cell_angle_gamma   58.34223963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Sb(PO4)6
_chemical_formula_sum   'Fe3 Sb1 P6 O24'
_cell_volume   484.85009874
_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  0.14318700  0.14318700  0.14318700  1.0
  Fe  Fe1  1  0.35642200  0.35642200  0.35642200  1.0
  Fe  Fe2  1  0.64264500  0.64264500  0.64264500  1.0
  Sb  Sb3  1  0.85592500  0.85592500  0.85592500  1.0
  P  P4  1  0.03577400  0.46366100  0.74917900  1.0
  P  P5  1  0.46366100  0.74917900  0.03577400  1.0
  P  P6  1  0.74917900  0.03577400  0.46366100  1.0
  P  P7  1  0.24881800  0.96436400  0.53599200  1.0
  P  P8  1  0.53599200  0.24881800  0.96436400  1.0
  P  P9  1  0.96436400  0.53599200  0.24881800  1.0
  O  O10  1  0.13442600  0.50939700  0.27387600  1.0
  O  O11  1  0.27387600  0.13442600  0.50939700  1.0
  O  O12  1  0.06254500  0.28689600  0.92113200  1.0
  O  O13  1  0.50939700  0.27387600  0.13442600  1.0
  O  O14  1  0.21186700  0.43956500  0.57705800  1.0
  O  O15  1  0.01458600  0.63688800  0.77222200  1.0
  O  O16  1  0.28689600  0.92113200  0.06254500  1.0
  O  O17  1  0.43956500  0.57705800  0.21186700  1.0
  O  O18  1  0.57705800  0.21186700  0.43956500  1.0
  O  O19  1  0.22090700  0.98991700  0.36751300  1.0
  O  O20  1  0.07437400  0.93914400  0.71902000  1.0
  O  O21  1  0.36751300  0.22090700  0.98991700  1.0
  O  O22  1  0.63688800  0.77222200  0.01458600  1.0
  O  O23  1  0.92113200  0.06254500  0.28689600  1.0
  O  O24  1  0.77222200  0.01458600  0.63688800  1.0
  O  O25  1  0.42077300  0.78727800  0.56181300  1.0
  O  O26  1  0.56181300  0.42077300  0.78727800  1.0
  O  O27  1  0.71902000  0.07437400  0.93914400  1.0
  O  O28  1  0.98991700  0.36751300  0.22090700  1.0
  O  O29  1  0.78727800  0.56181300  0.42077300  1.0
  O  O30  1  0.49351000  0.72709100  0.86223400  1.0
  O  O31  1  0.93914400  0.71902000  0.07437400  1.0
  O  O32  1  0.72709100  0.86223400  0.49351000  1.0
  O  O33  1  0.86223400  0.49351000  0.72709100  1.0

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