NiNF3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068795 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NiNF3

MP-ID

mp-1068795

Elements

Sites

Density

3.5513

g/cm³

Volume

60.64

Å³

Cell a

3.9288

Cell b

3.9288

Cell c

3.9288

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
22.63	3.9288	100.0	(1,0,0)
32.22	2.7781	55.9	(1,1,0)
46.21	1.9644	49.9	(2,0,0)
52.05	1.7570	39.6	(2,1,0)
57.45	1.6039	19.4	(2,1,1)
67.42	1.3891	25.8	(2,2,0)
72.12	1.3096	16.9	(2,2,1)
76.71	1.2424	7.9	(3,1,0)
85.65	1.1342	7.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.09118

eV/atom

Energy/atom

-4.06361

eV/atom

Energy above Hull

1.4591

eV/atom

Uncorrected Energy

-3.2782

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0861

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.9637

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.229%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8193

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

F · 0.600

Related Tasks

Related computation task IDs (5)

aaacivgl aaadslwa aaadxkop aaaeqzng aaafcbas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068795

Reference Citation

The crystal structure and related material properties of NiNF3 were obtained from the Materials Project database (MP-ID: mp-1068795, 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_NiNF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92883700
_cell_length_b   3.92883700
_cell_length_c   3.92883700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiNF3
_chemical_formula_sum   'Ni1 N1 F3'
_cell_volume   60.64458569
_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
  Ni  Ni0  1  0.50000000  0.50000000  0.50000000  1.0
  N  N1  1  0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.00000000  0.50000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  0.00000000  1.0
  F  F4  1  0.50000000  0.00000000  0.50000000  1.0

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