Fe2Ni3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-777420 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe2Ni3Sb(PO4)6

MP-ID

mp-777420

Elements

Sites

Density

3.6622

g/cm³

Volume

444.07

Å³

Cell a

8.4553

Cell b

8.4553

Cell c

8.4553

α Angle

61.74

β Angle

61.74

γ Angle

61.74

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	7.0522	6.0	(1,0,0)
13.00	6.8117	2.7	(1,1,1)
14.63	6.0533	4.5	(1,1,0)
20.47	4.3381	100.0	(1,0,-1)
21.03	4.2247	22.2	(2,1,1)
24.09	3.6950	1.8	(1,1,-1)
24.33	3.6591	74.3	(2,1,0)
24.80	3.5903	2.6	(2,2,1)
25.26	3.5261	10.0	(2,0,0)
26.16	3.4058	1.9	(2,2,2)
29.51	3.0266	4.5	(2,2,0)
29.51	3.0266	9.1	(2,0,2)
31.81	2.8129	12.3	(2,0,-1)
32.37	2.7659	1.4	(3,1,1)
32.73	2.7362	3.4	(2,1,-1)
32.92	2.7211	1.2	(3,2,2)
33.45	2.6789	64.6	(3,2,1)
35.85	2.5046	44.0	(2,-1,-1)
36.19	2.4822	11.3	(3,1,0)
37.18	2.4185	2.0	(3,3,2)
38.61	2.3322	3.1	(3,2,0)
41.64	2.1691	4.2	(2,0,-2)
42.81	2.1124	10.2	(4,2,2)
43.80	2.0668	1.4	(3,-1,1)

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Energy Properties

Formation Energy/atom

-2.14795

eV/atom

Energy/atom

-7.41610

eV/atom

Energy above Hull

0.0962

eV/atom

Uncorrected Energy

-6.6210

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033780

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

0.8118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6618

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkhc aaadznbk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777420

Reference Citation

The crystal structure and related material properties of Fe2Ni3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-777420, 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_Fe2Ni3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45525778
_cell_length_b   8.45525778
_cell_length_c   8.45525729
_cell_angle_alpha   61.73663872
_cell_angle_beta   61.73663872
_cell_angle_gamma   61.73663242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Ni3Sb(PO4)6
_chemical_formula_sum   'Fe2 Ni3 Sb1 P6 O24'
_cell_volume   444.06523385
_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  0.01004200  0.01004200  0.01004200  1.0
  Fe  Fe1  1  0.49920600  0.49920600  0.49920600  1.0
  Ni  Ni2  1  0.14601600  0.14601600  0.14601600  1.0
  Ni  Ni3  1  0.35606500  0.35606500  0.35606500  1.0
  Ni  Ni4  1  0.64197000  0.64197000  0.64197000  1.0
  Sb  Sb5  1  0.85721900  0.85721900  0.85721900  1.0
  P  P6  1  0.45335300  0.74307500  0.04802700  1.0
  P  P7  1  0.54207000  0.25418500  0.95006700  1.0
  P  P8  1  0.95006700  0.54207000  0.25418500  1.0
  P  P9  1  0.25418500  0.95006700  0.54207000  1.0
  P  P10  1  0.74307500  0.04802700  0.45335300  1.0
  P  P11  1  0.04802700  0.45335300  0.74307500  1.0
  O  O12  1  0.31794500  0.10343900  0.51270200  1.0
  O  O13  1  0.51270200  0.31794500  0.10343900  1.0
  O  O14  1  0.90286400  0.05967100  0.25507800  1.0
  O  O15  1  0.10343900  0.51270200  0.31794500  1.0
  O  O16  1  0.81972700  0.00996300  0.61030200  1.0
  O  O17  1  0.59676100  0.25021900  0.44260800  1.0
  O  O18  1  0.05967100  0.25507800  0.90286400  1.0
  O  O19  1  0.25021900  0.44260800  0.59676100  1.0
  O  O20  1  0.39517700  0.17693600  0.98770400  1.0
  O  O21  1  0.44260800  0.59676100  0.25021900  1.0
  O  O22  1  0.75233100  0.09032800  0.93660000  1.0
  O  O23  1  0.98770400  0.39517700  0.17693600  1.0
  O  O24  1  0.00996300  0.61030200  0.81972700  1.0
  O  O25  1  0.25507800  0.90286400  0.05967100  1.0
  O  O26  1  0.56452000  0.40060100  0.74614200  1.0
  O  O27  1  0.61030200  0.81972700  0.00996300  1.0
  O  O28  1  0.74614200  0.56452000  0.40060100  1.0
  O  O29  1  0.93660000  0.75233100  0.09032800  1.0
  O  O30  1  0.40060100  0.74614200  0.56452000  1.0
  O  O31  1  0.17693600  0.98770400  0.39517700  1.0
  O  O32  1  0.89495900  0.50037900  0.67175200  1.0
  O  O33  1  0.09032800  0.93660000  0.75233100  1.0
  O  O34  1  0.50037900  0.67175200  0.89495900  1.0
  O  O35  1  0.67175200  0.89495900  0.50037900  1.0

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