LiF3

Traditional Materials TRA

MP-ID: mp-1185348 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiF3

MP-ID

mp-1185348

Elements

Sites

Density

2.6993

g/cm³

Volume

78.66

Å³

Cell a

4.4183

Cell b

4.4183

Cell c

4.6530

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 19)

2θ	d (Å)	I	hkl
23.25	3.8264	12.3	(1,0,-1,0)
30.24	2.9554	50.8	(1,0,-1,1)
38.70	2.3265	92.2	(0,0,0,2)
40.85	2.2092	3.9	(1,1,-2,0)
40.85	2.2092	7.7	(2,-1,-1,0)
45.64	1.9879	2.9	(1,0,-1,2)
47.53	1.9132	34.0	(2,0,-2,0)
51.66	1.7695	100.0	(2,0,-2,1)
51.66	1.7695	50.0	(2,-2,0,1)
57.53	1.6020	5.8	(2,-1,-1,2)
62.89	1.4777	15.6	(2,0,-2,2)
62.89	1.4777	7.8	(2,-2,0,2)
64.87	1.4374	2.8	(1,0,-1,3)
67.86	1.3811	1.2	(2,1,-3,1)
67.86	1.3811	2.3	(3,-1,-2,1)
79.56	1.2048	28.6	(2,0,-2,3)
83.02	1.1633	5.5	(0,0,0,4)
88.52	1.1046	4.5	(2,2,-4,0)
88.52	1.1046	9.0	(4,-2,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.43077

eV/atom

Energy/atom

-3.34393

eV/atom

Energy above Hull

0.1514

eV/atom

Uncorrected Energy

-2.9974

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

1.0531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.620

Family

Binary Alloy

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (1)

aaadxmmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185348

Reference Citation

The crystal structure and related material properties of LiF3 were obtained from the Materials Project database (MP-ID: mp-1185348, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41830716
_cell_length_b   4.41830716
_cell_length_c   4.65302100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiF3
_chemical_formula_sum   'Li2 F6'
_cell_volume   78.66426853
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.25000000  1.0
  Li  Li1  1  0.33333300  0.66666700  0.75000000  1.0
  F  F2  1  0.83123400  0.16876600  0.75000000  1.0
  F  F3  1  0.33753200  0.16876600  0.75000000  1.0
  F  F4  1  0.83123400  0.66246800  0.75000000  1.0
  F  F5  1  0.16876600  0.83123400  0.25000000  1.0
  F  F6  1  0.66246800  0.83123400  0.25000000  1.0
  F  F7  1  0.16876600  0.33753200  0.25000000  1.0

Get direct link