Li2NiO2F

High-Entropy Materials HEA

MP-ID: mp-799788 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2NiO2F

MP-ID

mp-799788

Elements

Sites

Density

3.9612

g/cm³

Volume

207.21

Å³

Cell a

5.0205

Cell b

5.0209

Cell c

9.1639

α Angle

101.27

β Angle

100.00

γ Angle

108.91

Space Group

Point Group

Crystal System

Triclinic

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
19.34	4.5904	36.8	(0,1,-1)
19.42	4.5708	32.9	(1,0,-1)
20.44	4.3445	22.4	(0,0,2)
23.94	3.7169	16.2	(1,-1,1)
24.12	3.6892	18.4	(1,0,1)
24.14	3.6862	19.2	(0,1,-2)
24.21	3.6766	10.8	(1,-1,-1)
24.32	3.6598	23.0	(0,1,1)
24.34	3.6564	15.9	(1,0,-2)
30.63	2.9188	1.6	(1,1,-1)
31.76	2.8170	11.5	(1,0,2)
32.02	2.7951	8.8	(0,1,2)
32.35	2.7678	100.0	(1,1,0)
32.37	2.7660	10.0	(1,1,-2)
36.72	2.4476	4.0	(1,-2,1)
36.86	2.4387	5.2	(2,-1,-1)
37.09	2.4240	1.0	(1,1,1)
37.82	2.3786	2.4	(1,-1,3)
37.88	2.3749	4.4	(0,2,-1)
37.89	2.3747	3.0	(2,0,-1)
38.35	2.3470	2.5	(1,-1,-3)
39.50	2.2812	3.9	(2,-1,1)
39.51	2.2806	3.5	(1,-2,2)
39.88	2.2604	3.8	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.65679

eV/atom

Energy/atom

-4.22487

eV/atom

Energy above Hull

1.3967

eV/atom

Uncorrected Energy

-3.4954

eV/atom

Volume/atom

8.63

Å³

c/a Ratio

1.8253

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.9004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.275%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2189

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtndc aaabwaln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-799788

Reference Citation

The crystal structure and related material properties of Li2NiO2F were obtained from the Materials Project database (MP-ID: mp-799788, 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_Li2NiO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02047800
_cell_length_b   5.02086172
_cell_length_c   9.16389911
_cell_angle_alpha   101.27426595
_cell_angle_beta   99.99976903
_cell_angle_gamma   108.90700125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiO2F
_chemical_formula_sum   'Li8 Ni4 O8 F4'
_cell_volume   207.20533187
_cell_formula_units_Z   4
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
  Li  Li0  1  0.49835000  0.98440200  0.00533500  1.0
  Li  Li1  1  0.25761700  0.24571900  0.16793400  1.0
  Li  Li2  1  0.99178900  0.50413700  0.33026200  1.0
  Li  Li3  1  0.71868500  0.73221800  0.50455400  1.0
  Li  Li4  1  0.24794300  0.23565600  0.50516300  1.0
  Li  Li5  1  0.49687100  0.99247000  0.66707300  1.0
  Li  Li6  1  0.75292100  0.76811200  0.82877600  1.0
  Li  Li7  1  0.00321100  0.51686600  0.00490400  1.0
  Ni  Ni8  1  0.76133400  0.76287700  0.16568200  1.0
  Ni  Ni9  1  0.51914300  0.00328700  0.32771900  1.0
  Ni  Ni10  1  0.99071100  0.49203500  0.66573600  1.0
  Ni  Ni11  1  0.26375900  0.24781800  0.82780300  1.0
  O  O12  1  0.52858400  0.99519900  0.17556800  1.0
  O  O13  1  0.97017300  0.51298200  0.17411700  1.0
  O  O14  1  0.73098500  0.74889400  0.32550800  1.0
  O  O15  1  0.45069500  0.95459100  0.49958000  1.0
  O  O16  1  0.21465300  0.25687700  0.67424300  1.0
  O  O17  1  0.72898700  0.69540300  0.67527800  1.0
  O  O18  1  0.52454000  0.04280300  0.82553800  1.0
  O  O19  1  0.79716600  0.80071400  0.99991200  1.0
  F  F20  1  0.22953000  0.22421000  0.33507900  1.0
  F  F21  1  0.97152400  0.46789600  0.49889300  1.0
  F  F22  1  0.02172200  0.51456500  0.83513600  1.0
  F  F23  1  0.28728800  0.28197900  0.99904700  1.0

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