FeNi3Sn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-849278 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

FeNi3Sn2(PO4)6

MP-ID

mp-849278

Elements

Sites

Density

3.8378

g/cm³

Volume

449.63

Å³

Cell a

8.5018

Cell b

8.5018

Cell c

8.5018

α Angle

61.55

β Angle

61.55

γ Angle

61.55

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
14.57	6.0789	29.5	(1,1,0)
20.42	4.3500	41.4	(1,-1,0)
20.42	4.3500	82.8	(1,0,-1)
24.23	3.6736	66.9	(2,1,0)
25.17	3.5376	29.9	(2,0,0)
25.98	3.4296	4.9	(2,2,2)
31.72	2.8209	3.4	(2,-1,0)
31.72	2.8209	6.7	(2,0,-1)
32.63	2.7446	17.1	(2,1,-1)
33.27	2.6933	100.0	(3,2,1)
35.75	2.5115	52.7	(2,-1,-1)
36.93	2.4343	4.4	(3,3,2)
38.44	2.3418	1.4	(3,2,0)
41.52	2.1750	7.2	(2,0,-2)
42.56	2.1243	9.0	(4,2,2)
42.56	2.1243	4.5	(2,2,4)
43.66	2.0733	1.5	(3,1,-1)
44.23	2.0479	2.4	(3,0,-1)
44.72	2.0263	15.2	(4,1,1)
44.72	2.0263	3.6	(1,1,4)
44.78	2.0239	2.5	(4,3,2)
46.93	1.9361	1.1	(3,-1,2)
47.64	1.9088	33.9	(4,3,1)
48.88	1.8633	2.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.20182

eV/atom

Energy/atom

-7.34275

eV/atom

Energy above Hull

0.0931

eV/atom

Uncorrected Energy

-6.6103

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

10.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022240

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

0.7094

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.582%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6596

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.786

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabznlj aaadrrhe aaadznoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849278

Reference Citation

The crystal structure and related material properties of FeNi3Sn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-849278, 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_FeNi3Sn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50176767
_cell_length_b   8.50176767
_cell_length_c   8.50176705
_cell_angle_alpha   61.54910657
_cell_angle_beta   61.54910657
_cell_angle_gamma   61.54911108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi3Sn2(PO4)6
_chemical_formula_sum   'Fe1 Ni3 Sn2 P6 O24'
_cell_volume   449.62757465
_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  0.85050800  0.85050800  0.85050800  1.0
  Ni  Ni1  1  0.14762400  0.14762400  0.14762400  1.0
  Ni  Ni2  1  0.35335900  0.35335900  0.35335900  1.0
  Ni  Ni3  1  0.64656400  0.64656400  0.64656400  1.0
  Sn  Sn4  1  0.00125100  0.00125100  0.00125100  1.0
  Sn  Sn5  1  0.50032100  0.50032100  0.50032100  1.0
  P  P6  1  0.45283800  0.74904100  0.04588400  1.0
  P  P7  1  0.74904100  0.04588400  0.45283800  1.0
  P  P8  1  0.95383400  0.54621400  0.25067500  1.0
  P  P9  1  0.25067500  0.95383400  0.54621400  1.0
  P  P10  1  0.54621400  0.25067500  0.95383400  1.0
  P  P11  1  0.04588400  0.45283800  0.74904100  1.0
  O  O12  1  0.51274000  0.32142300  0.10271800  1.0
  O  O13  1  0.10271800  0.51274000  0.32142300  1.0
  O  O14  1  0.24956400  0.90455900  0.06664300  1.0
  O  O15  1  0.32142300  0.10271800  0.51274000  1.0
  O  O16  1  0.60491600  0.82423200  0.00360200  1.0
  O  O17  1  0.43803300  0.59635900  0.24990300  1.0
  O  O18  1  0.90455900  0.06664300  0.24956400  1.0
  O  O19  1  0.59635900  0.24990300  0.43803300  1.0
  O  O20  1  0.98919000  0.39792600  0.17809400  1.0
  O  O21  1  0.24990300  0.43803300  0.59635900  1.0
  O  O22  1  0.93373100  0.75224300  0.09291500  1.0
  O  O23  1  0.17809400  0.98919000  0.39792600  1.0
  O  O24  1  0.82423200  0.00360200  0.60491600  1.0
  O  O25  1  0.06664300  0.24956400  0.90455900  1.0
  O  O26  1  0.74841000  0.56815000  0.40305500  1.0
  O  O27  1  0.00360200  0.60491600  0.82423200  1.0
  O  O28  1  0.40305500  0.74841000  0.56815000  1.0
  O  O29  1  0.09291500  0.93373100  0.75224300  1.0
  O  O30  1  0.56815000  0.40305500  0.74841000  1.0
  O  O31  1  0.39792600  0.17809400  0.98919000  1.0
  O  O32  1  0.67639300  0.89768800  0.48939800  1.0
  O  O33  1  0.75224300  0.09291500  0.93373100  1.0
  O  O34  1  0.89768800  0.48939800  0.67639300  1.0
  O  O35  1  0.48939800  0.67639300  0.89768800  1.0

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