Navigation

HEAS Data Platform · Materials Science Database

LaF3

Alexandria ALEX

Alex-ID: agm005233052 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
LaF3
Alex-ID
agm005233052
Elements
2
Sites
24
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
326.32
ų
Cell a
7.2533
Å
Cell b
7.2533
Å
Cell c
7.1620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaF3
La
6.00 · 25.0%
F
18.00 · 75.0%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-4.3706
eV/atom
Corrected total energy
-160.0299
eV
Raw total energy
-160.0299
eV

Electronic Structure

Indirect band gap
4.9284
eV
Direct band gap
4.9505
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1464
μB

Additional Information

Prototype ID

AB3_155_spg165

Decomposition

LaF3

Computed at

2023-05-09 12:54:18.466463

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233052).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005233052
data_agm005233052
_cell_length_a     7.25332
_cell_length_b     7.25332
_cell_length_c     7.16198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.31540
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.67163 0.67163 0.25000 1.00000
  La2 La 0.00000 0.67163 0.75000 1.00000
  La3 La 0.67163 0.00000 0.75000 1.00000
  La4 La 0.32837 0.00000 0.25000 1.00000
  La5 La 0.00000 0.32837 0.25000 1.00000
  La6 La 0.32837 0.32837 0.75000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
  F3 F 0.33333 0.66667 0.25000 1.00000
  F4 F 0.66667 0.33333 0.75000 1.00000
  F5 F 0.66667 0.33333 0.25000 1.00000
  F6 F 0.33333 0.66667 0.75000 1.00000
  F7 F 0.34382 0.00000 0.91715 1.00000
  F8 F 0.34382 0.34382 0.41715 1.00000
  F9 F 0.00000 0.65618 0.41715 1.00000
  F10 F 0.00000 0.34382 0.91715 1.00000
  F11 F 0.65618 0.65618 0.91715 1.00000
  F12 F 0.34382 0.00000 0.58285 1.00000
  F13 F 0.65618 0.65618 0.58285 1.00000
  F14 F 0.65618 0.00000 0.41715 1.00000
  F15 F 0.00000 0.34382 0.58285 1.00000
  F16 F 0.00000 0.65618 0.08285 1.00000
  F17 F 0.65618 0.00000 0.08285 1.00000
  F18 F 0.34382 0.34382 0.08285 1.00000
Get direct link