FeNiP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080653 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

FeNiP

MP-ID

mp-1080653

Elements

Sites

Density

7.3646

g/cm³

Volume

98.43

Å³

Cell a

3.4181

Cell b

5.7664

Cell c

5.7664

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
17.76	4.9938	3.0	(0,1,-1,-1)
26.07	3.4181	2.0	(1,0,-1,0)
31.02	2.8832	5.0	(0,1,-1,-2)
31.72	2.8206	3.6	(1,1,-2,-1)
35.97	2.4969	1.1	(0,2,-2,-2)
40.95	2.2039	100.0	(1,2,-3,-1)
44.96	2.0162	53.6	(1,2,-3,-2)
48.21	1.8875	26.8	(0,3,-3,-2)
48.21	1.8875	13.4	(0,2,-2,1)
53.63	1.7090	22.2	(2,0,-2,0)
55.18	1.6646	19.9	(0,3,-3,-3)
55.62	1.6523	15.2	(1,3,-4,-2)
63.25	1.4702	1.2	(2,2,-4,-1)
67.64	1.3850	1.8	(0,4,-4,-3)
67.64	1.3850	3.6	(0,4,-4,-1)
70.96	1.3283	2.6	(1,2,-3,-4)
73.82	1.2837	8.9	(1,-3,2,4)
74.97	1.2669	19.3	(2,3,-5,-2)
76.27	1.2485	1.7	(0,4,-4,0)
80.56	1.1925	12.5	(2,3,-5,-3)
82.20	1.1727	1.4	(1,4,-5,-4)
82.20	1.1727	2.9	(1,0,-1,4)
84.58	1.1457	1.8	(0,3,-3,-5)

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Energy Properties

Formation Energy/atom

-0.46717

eV/atom

Energy/atom

-7.02238

eV/atom

Energy above Hull

0.0152

eV/atom

Uncorrected Energy

-7.0224

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

1.6870

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5267

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.035830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1543

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.584

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (5)

aaadmimi aaadsqgs aaaeulud aaaeypfx aaafwxfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080653

Reference Citation

The crystal structure and related material properties of FeNiP were obtained from the Materials Project database (MP-ID: mp-1080653, 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_FeNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41806300
_cell_length_b   5.76638620
_cell_length_c   5.76638620
_cell_angle_alpha   120.00000234
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiP
_chemical_formula_sum   'Fe3 Ni3 P3'
_cell_volume   98.42788122
_cell_formula_units_Z   3
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  0.50000000  0.59863200  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.40136800  0.40136800  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.59863200  1.0
  Ni  Ni3  1  0.00000000  0.25706400  0.00000000  1.0
  Ni  Ni4  1  0.00000000  0.74293600  0.74293600  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.25706400  1.0
  P  P6  1  0.00000000  0.33333300  0.66666700  1.0
  P  P7  1  0.00000000  0.66666700  0.33333300  1.0
  P  P8  1  0.50000000  0.00000000  0.00000000  1.0

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