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LaGa2F8

Alexandria ALEX

Alex-ID: agm003523399 · Space group: C2/m (#12)

Basic Information

Formula
LaGa2F8
Alex-ID
agm003523399
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.57
ų
Cell a
6.1926
Å
Cell b
5.9791
Å
Cell c
5.9791
Å
α angle
51.34
°
β angle
78.47
°
γ angle
78.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa2F8
La
1.00 · 9.1%
Ga
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2757
eV/atom
Formation energy
-3.1543
eV/atom
Corrected total energy
-57.0476
eV
Raw total energy
-57.0476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_311_spg12

Decomposition

GaF3 Ga LaF3

Computed at

2022-03-15 06:11:32.387480

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: agm003523399).

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 agm003523399
data_agm003523399
_cell_length_a     6.19260
_cell_length_b     5.97915
_cell_length_c     5.97915
_cell_angle_alpha  51.33773
_cell_angle_beta   78.47319
_cell_angle_gamma  78.47319
_cell_volume       168.56614
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.67088 0.77208 0.77208 1.00000
  Ga2 Ga 0.32912 0.22792 0.22792 1.00000
  F1 F 0.19941 0.37521 0.89619 1.00000
  F2 F 0.80059 0.10381 0.62479 1.00000
  F3 F 0.35727 0.85001 0.85001 1.00000
  F4 F 0.64273 0.14999 0.14999 1.00000
  F5 F 0.19941 0.89619 0.37521 1.00000
  F6 F 0.80059 0.62479 0.10381 1.00000
  F7 F 0.82209 0.60321 0.60321 1.00000
  F8 F 0.17791 0.39679 0.39679 1.00000
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