Fe3Ni2Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775990 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3Ni2Sn(PO4)6

MP-ID

mp-775990

Elements

Sites

Density

3.5982

g/cm³

Volume

449.25

Å³

Cell a

8.5391

Cell b

8.5391

Cell c

8.5391

α Angle

60.90

β Angle

60.90

γ Angle

60.90

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	7.0509	6.3	(1,0,0)
12.79	6.9241	2.3	(1,1,1)
14.57	6.0782	3.8	(1,0,1)
14.57	6.0782	1.9	(1,1,0)
20.52	4.3278	100.0	(1,0,-1)
20.81	4.2687	5.6	(1,2,1)
20.81	4.2687	11.2	(2,1,1)
24.13	3.6884	2.1	(1,1,-1)
24.25	3.6699	8.2	(0,2,1)
24.25	3.6699	70.9	(2,1,0)
24.50	3.6337	2.4	(2,2,1)
25.26	3.5255	12.5	(2,0,0)
25.73	3.4620	1.6	(2,2,2)
29.39	3.0391	10.6	(2,2,0)
31.88	2.8072	7.3	(2,-1,0)
31.88	2.8072	5.5	(2,0,-1)
32.17	2.7829	1.1	(3,1,1)
32.45	2.7591	1.2	(3,2,2)
32.76	2.7333	4.8	(2,1,-1)
33.14	2.7035	61.2	(3,1,2)
33.14	2.7035	12.5	(3,2,1)
35.94	2.4987	29.4	(2,-1,-1)
35.94	2.4987	14.7	(1,1,-2)
36.11	2.4871	2.4	(1,3,0)

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Energy Properties

Formation Energy/atom

-2.26131

eV/atom

Energy/atom

-7.60086

eV/atom

Energy above Hull

0.0369

eV/atom

Uncorrected Energy

-6.8137

eV/atom

Volume/atom

12.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044520

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

0.7765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6691

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.887

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkcw aaadzrbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775990

Reference Citation

The crystal structure and related material properties of Fe3Ni2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775990, 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_Fe3Ni2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53907311
_cell_length_b   8.53907420
_cell_length_c   8.53907368
_cell_angle_alpha   60.90475892
_cell_angle_beta   60.90476020
_cell_angle_gamma   60.90476604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ni2Sn(PO4)6
_chemical_formula_sum   'Fe3 Ni2 Sn1 P6 O24'
_cell_volume   449.24643870
_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  0.14547200  0.14547200  0.14547200  1.0
  Fe  Fe1  1  0.35443000  0.35443000  0.35443000  1.0
  Fe  Fe2  1  0.64388400  0.64388400  0.64388400  1.0
  Ni  Ni3  1  0.00347700  0.00347700  0.00347700  1.0
  Ni  Ni4  1  0.49931400  0.49931400  0.49931400  1.0
  Sn  Sn5  1  0.85611600  0.85611600  0.85611600  1.0
  P  P6  1  0.74801500  0.44922500  0.04919300  1.0
  P  P7  1  0.04919300  0.74801500  0.44922500  1.0
  P  P8  1  0.44922500  0.04919300  0.74801500  1.0
  P  P9  1  0.25458900  0.54217900  0.95283900  1.0
  P  P10  1  0.54217900  0.95283900  0.25458900  1.0
  P  P11  1  0.95283900  0.25458900  0.54217900  1.0
  O  O12  1  0.10686000  0.32272300  0.50263700  1.0
  O  O13  1  0.32272300  0.50263700  0.10686000  1.0
  O  O14  1  0.06278300  0.90796000  0.25301000  1.0
  O  O15  1  0.50263700  0.10686000  0.32272300  1.0
  O  O16  1  0.01514200  0.81747700  0.60265800  1.0
  O  O17  1  0.24718600  0.59141700  0.43372000  1.0
  O  O18  1  0.25301000  0.06278300  0.90796000  1.0
  O  O19  1  0.43372000  0.24718600  0.59141700  1.0
  O  O20  1  0.18139700  0.39065300  0.99447100  1.0
  O  O21  1  0.59141700  0.43372000  0.24718600  1.0
  O  O22  1  0.09458900  0.74424400  0.94021300  1.0
  O  O23  1  0.39065300  0.99447100  0.18139700  1.0
  O  O24  1  0.60265800  0.01514200  0.81747700  1.0
  O  O25  1  0.90796000  0.25301000  0.06278300  1.0
  O  O26  1  0.40932100  0.55995500  0.75335900  1.0
  O  O27  1  0.81747700  0.60265800  0.01514200  1.0
  O  O28  1  0.55995500  0.75335900  0.40932100  1.0
  O  O29  1  0.74424400  0.94021300  0.09458900  1.0
  O  O30  1  0.75335900  0.40932100  0.55995500  1.0
  O  O31  1  0.99447100  0.18139700  0.39065300  1.0
  O  O32  1  0.49674700  0.88977700  0.68296900  1.0
  O  O33  1  0.94021300  0.09458900  0.74424400  1.0
  O  O34  1  0.68296900  0.49674700  0.88977700  1.0
  O  O35  1  0.88977700  0.68296900  0.49674700  1.0

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