Li2NbF6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9752 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Li2NbF6

MP-ID

mp-9752

Elements

Sites

Density

3.5535

g/cm³

Volume

103.17

Å³

Cell a

5.0294

Cell b

5.0294

Cell c

4.7096

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
18.84	4.7096	28.8	(0,0,0,1)
20.39	4.3556	100.0	(1,0,-1,0)
27.90	3.1977	68.2	(1,0,-1,1)
27.90	3.1977	34.1	(1,-1,0,1)
35.70	2.5147	5.7	(2,-1,-1,0)
40.67	2.2183	62.6	(2,-1,-1,1)
41.46	2.1778	7.7	(2,0,-2,0)
41.46	2.1778	3.8	(2,-2,0,0)
43.70	2.0715	21.6	(1,0,-1,2)
45.91	1.9767	25.6	(2,0,-2,1)
53.30	1.7189	13.4	(1,1,-2,2)
53.30	1.7189	26.7	(2,-1,-1,2)
55.85	1.6463	10.7	(3,-1,-2,0)
57.65	1.5989	11.9	(2,0,-2,2)
58.82	1.5699	1.8	(0,0,0,3)
59.48	1.5541	23.4	(3,-1,-2,1)
62.93	1.4769	9.8	(1,0,-1,3)
64.14	1.4519	12.2	(3,0,-3,0)
64.14	1.4519	6.1	(3,-3,0,0)
67.51	1.3874	3.4	(3,0,-3,1)
67.51	1.3874	1.7	(3,-3,0,1)
69.69	1.3492	11.9	(3,-1,-2,2)
70.75	1.3317	8.5	(2,-1,-1,3)
74.51	1.2735	5.7	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-3.23181

eV/atom

Energy/atom

-6.05476

eV/atom

Energy above Hull

0.0293

eV/atom

Uncorrected Energy

-5.7468

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

0.9364

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

4.1115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3276

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.759

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.612

Family

F-rich Multi-Component

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (3)

aaacfoyz aaadspyg aaaefsxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9752

Reference Citation

The crystal structure and related material properties of Li2NbF6 were obtained from the Materials Project database (MP-ID: mp-9752, 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_Li2NbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02942764
_cell_length_b   5.02942764
_cell_length_c   4.70958600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbF6
_chemical_formula_sum   'Li2 Nb1 F6'
_cell_volume   103.16930685
_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  0.33333300  0.66666700  0.50000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.00000000  1.0
  F  F3  1  0.32333000  0.00000000  0.25565000  1.0
  F  F4  1  0.00000000  0.32333000  0.25565000  1.0
  F  F5  1  0.00000000  0.67667000  0.74435000  1.0
  F  F6  1  0.67667000  0.67667000  0.25565000  1.0
  F  F7  1  0.67667000  0.00000000  0.74435000  1.0
  F  F8  1  0.32333000  0.32333000  0.74435000  1.0

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