LaF
Traditional Materials TRAMP-ID: mp-1184996 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LaF
MP-ID
mp-1184996
Elements
2
Sites
4
Density
5.8140
g/cm³
Volume
90.20
ų
Cell a
4.3288
Å
Cell b
4.3288
Å
Cell c
5.5581
Å
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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.73 | 3.7489 | 16.6 | (1,-1,0,0) |
| 23.73 | 3.7489 | 33.1 | (1,0,-1,0) |
| 28.72 | 3.1080 | 100.0 | (1,0,-1,1) |
| 32.21 | 2.7791 | 30.0 | (0,0,0,2) |
| 40.40 | 2.2325 | 23.9 | (1,0,-1,2) |
| 41.73 | 2.1644 | 43.5 | (2,-1,-1,0) |
| 48.57 | 1.8744 | 6.9 | (2,0,-2,0) |
| 51.45 | 1.7762 | 6.9 | (2,-2,0,1) |
| 51.45 | 1.7762 | 13.8 | (2,0,-2,1) |
| 53.68 | 1.7076 | 40.7 | (2,-1,-1,2) |
| 55.31 | 1.6609 | 16.8 | (1,0,-1,3) |
| 59.48 | 1.5540 | 7.4 | (2,0,-2,2) |
| 65.92 | 1.4169 | 5.3 | (3,-1,-2,0) |
| 67.39 | 1.3895 | 3.3 | (0,0,0,4) |
| 68.32 | 1.3730 | 12.1 | (3,-1,-2,1) |
| 68.32 | 1.3730 | 6.1 | (2,1,-3,1) |
| 71.61 | 1.3177 | 2.7 | (2,-2,0,3) |
| 71.61 | 1.3177 | 5.3 | (2,0,-2,3) |
| 72.55 | 1.3029 | 4.0 | (1,0,-1,4) |
| 75.28 | 1.2623 | 7.2 | (3,-1,-2,2) |
| 76.18 | 1.2496 | 2.3 | (3,-3,0,0) |
| 76.18 | 1.2496 | 4.6 | (3,0,-3,0) |
| 82.49 | 1.1693 | 11.2 | (2,-1,-1,4) |
| 85.13 | 1.1397 | 10.4 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-2.64896
eV/atom
Energy/atom
-6.07425
eV/atom
Energy above Hull
0.3443
eV/atom
Uncorrected Energy
-5.8433
eV/atom
Volume/atom
22.55
ų
c/a Ratio
1.2840
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
La · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184996
Reference Citation
The crystal structure and related material properties of LaF were obtained from the Materials Project database (MP-ID: mp-1184996, 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
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Raw CIF Data
# generated using pymatgen
data_LaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32880826
_cell_length_b 4.32880826
_cell_length_c 5.55810700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000402
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaF
_chemical_formula_sum 'La2 F2'
_cell_volume 90.19744118
_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
La La0 1 0.66666700 0.33333300 0.75000000 1.0
La La1 1 0.33333300 0.66666700 0.25000000 1.0
F F2 1 0.66666700 0.33333300 0.25000000 1.0
F F3 1 0.33333300 0.66666700 0.75000000 1.0
