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LaH2F6

Alexandria ALEX

Alex-ID: agm005678345 · Space group: C2/c (#15)

Basic Information

Formula
LaH2F6
Alex-ID
agm005678345
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
244.13
ų
Cell a
6.5235
Å
Cell b
6.6266
Å
Cell c
6.5235
Å
α angle
68.61
°
β angle
85.04
°
γ angle
68.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH2F6
La
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-2.8433
eV/atom
Corrected total energy
-91.0394
eV
Raw total energy
-91.0394
eV

Electronic Structure

Indirect band gap
1.0886
eV
Direct band gap
1.1021
eV
DOS at Fermi level
-0.0349
Total magnetisation
2.1945
μB

Additional Information

Prototype ID

AB2C6_2443_spg15

Decomposition

LaHF14 HF LaF3

Computed at

2023-07-07 08:14:36.616754

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: agm005678345).

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 agm005678345
data_agm005678345
_cell_length_a     6.52345
_cell_length_b     6.62656
_cell_length_c     6.52345
_cell_angle_alpha  68.60813
_cell_angle_beta   85.04499
_cell_angle_gamma  68.60812
_cell_volume       244.12527
_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 0.85591 0.75000 0.14409 1.00000
  La2 La 0.14409 0.25000 0.85591 1.00000
  H1 H 0.41023 0.67000 0.13099 1.00000
  H2 H 0.86901 0.83000 0.58977 1.00000
  H3 H 0.58977 0.33000 0.86901 1.00000
  H4 H 0.13099 0.17000 0.41023 1.00000
  F1 F 0.14444 0.52059 0.46677 1.00000
  F2 F 0.53323 0.97941 0.85556 1.00000
  F3 F 0.85556 0.47941 0.53323 1.00000
  F4 F 0.46677 0.02059 0.14444 1.00000
  F5 F 0.18421 0.06453 0.56658 1.00000
  F6 F 0.43342 0.43547 0.81579 1.00000
  F7 F 0.81579 0.93547 0.43342 1.00000
  F8 F 0.56658 0.56453 0.18421 1.00000
  F9 F 0.19164 0.82739 0.05890 1.00000
  F10 F 0.94110 0.67261 0.80836 1.00000
  F11 F 0.80836 0.17261 0.94110 1.00000
  F12 F 0.05890 0.32739 0.19164 1.00000
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