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La2HCl

Alexandria ALEX

Alex-ID: agm002834751 · Space group: I-42d (#122)

Basic Information

Formula
La2HCl
Alex-ID
agm002834751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
190.19
ų
Cell a
7.0346
Å
Cell b
7.0346
Å
Cell c
6.2860
Å
α angle
55.98
°
β angle
55.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HCl
H
2.00 · 25.0%
Cl
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3054
eV/atom
Formation energy
-0.9550
eV/atom
Corrected total energy
-36.3369
eV
Raw total energy
-36.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.9796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

LaHCl La

Computed at

2017-03-14 03:15:38

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: agm002834751).

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 agm002834751
data_agm002834751
_cell_length_a     7.03460
_cell_length_b     7.03460
_cell_length_c     6.28602
_cell_angle_alpha  55.97578
_cell_angle_beta   55.97578
_cell_angle_gamma  90.00000
_cell_volume       190.18962
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
  La1 La 0.55625 0.12500 0.25000 1.00000
  La2 La 0.19375 0.62500 0.25000 1.00000
  La3 La 0.37500 0.44375 0.75000 1.00000
  La4 La 0.87500 0.80625 0.75000 1.00000
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