Li5Ni3O5F3

High-Entropy Materials HEA

MP-ID: mp-801465 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Ni3O5F3

MP-ID

mp-801465

Elements

Sites

Density

4.0176

g/cm³

Volume

143.74

Å³

Cell a

5.5994

Cell b

5.7562

Cell c

5.9831

α Angle

118.67

β Angle

117.37

γ Angle

90.36

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
18.33	4.8413	3.0	(0,1,-1)
18.36	4.8317	100.0	(0,1,0)
18.65	4.7570	10.2	(1,0,0)
18.77	4.7276	7.8	(1,0,-1)
19.91	4.4598	6.0	(0,0,1)
22.08	4.0261	6.0	(1,-1,0)
22.22	4.0011	5.2	(1,1,-1)
29.80	2.9982	8.3	(1,-1,1)
29.95	2.9832	2.5	(1,1,0)
30.00	2.9789	2.8	(1,-1,-1)
30.06	2.9732	2.3	(1,1,-2)
31.97	2.7996	2.9	(2,0,-1)
33.90	2.6440	20.6	(0,1,-2)
33.97	2.6393	1.9	(0,1,1)
34.04	2.6335	2.9	(1,0,1)
36.38	2.4696	5.2	(1,-2,1)
36.60	2.4554	3.6	(1,2,-1)
36.62	2.4539	5.2	(1,2,-2)
36.95	2.4330	8.4	(2,-1,0)
37.09	2.4239	2.8	(2,-1,-1)
37.14	2.4207	3.0	(2,1,-1)
37.14	2.4207	7.8	(0,2,-2)
37.22	2.4158	4.5	(0,2,0)
37.25	2.4142	7.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.39020

eV/atom

Energy/atom

-4.97574

eV/atom

Energy above Hull

0.6977

eV/atom

Uncorrected Energy

-4.1980

eV/atom

Volume/atom

8.98

Å³

c/a Ratio

1.0685

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.313

Element Family

Alkali-AlkEarth

Solute Fraction

0.688

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2631

J/mol·K

Ω Parameter

2.9611

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2140

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9772

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtppp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801465

Reference Citation

The crystal structure and related material properties of Li5Ni3O5F3 were obtained from the Materials Project database (MP-ID: mp-801465, 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_Li5Ni3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59938400
_cell_length_b   5.75624413
_cell_length_c   5.98309470
_cell_angle_alpha   118.67083208
_cell_angle_beta   117.37320033
_cell_angle_gamma   90.35921055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ni3O5F3
_chemical_formula_sum   'Li5 Ni3 O5 F3'
_cell_volume   143.74383446
_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
  Li  Li0  1  0.50106900  0.49866500  0.50165100  1.0
  Li  Li1  1  0.99655200  0.00273200  0.00311400  1.0
  Li  Li2  1  0.99780000  0.47351700  0.01223300  1.0
  Li  Li3  1  0.99031800  0.53034600  0.47985300  1.0
  Li  Li4  1  0.50864000  0.48828400  0.00404800  1.0
  Ni  Ni5  1  0.50650300  0.00422200  0.00140500  1.0
  Ni  Ni6  1  0.51918400  0.95042100  0.53441800  1.0
  Ni  Ni7  1  0.00014900  0.00189600  0.49903300  1.0
  O  O8  1  0.74795900  0.26040700  0.99390400  1.0
  O  O9  1  0.26194000  0.72257600  0.53641300  1.0
  O  O10  1  0.75863200  0.78217700  0.50288700  1.0
  O  O11  1  0.24302700  0.21868000  0.49695000  1.0
  O  O12  1  0.73489200  0.28195100  0.45950700  1.0
  F  F13  1  0.27859100  0.15659600  0.06669700  1.0
  F  F14  1  0.72282600  0.83972500  0.93646100  1.0
  F  F15  1  0.23191700  0.78780500  0.97142600  1.0

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