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Li2H2Cl5

Alexandria ALEX

Alex-ID: agm007329136 · Space group: Imma (#74)

Basic Information

Formula
Li2H2Cl5
Alex-ID
agm007329136
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
347.22
ų
Cell a
10.0391
Å
Cell b
10.0391
Å
Cell c
10.0391
Å
α angle
150.16
°
β angle
136.08
°
γ angle
54.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H2Cl5
Li
4.00 · 22.2%
H
4.00 · 22.2%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-1.2334
eV/atom
Corrected total energy
-55.3547
eV
Raw total energy
-55.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.1918
Total magnetisation
2.1472
μB

Additional Information

Prototype ID

A2B2C5_278_spg46

Decomposition

HCl5 HCl LiCl

Computed at

2024-03-05 07:41:23.691931

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: agm007329136).

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 agm007329136
data_agm007329136
_cell_length_a     10.03906
_cell_length_b     10.03906
_cell_length_c     10.03906
_cell_angle_alpha  150.15730
_cell_angle_beta   136.07862
_cell_angle_gamma  54.00695
_cell_volume       347.22389
_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
  Li1 Li 0.60239 0.60239 0.50000 1.00000
  Li2 Li 0.89761 0.39761 0.00000 1.00000
  Li3 Li 0.10239 0.60239 0.00000 1.00000
  Li4 Li 0.39761 0.39761 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.05359 0.29163 0.23804 1.00000
  Cl2 Cl 0.94641 0.70837 0.76196 1.00000
  Cl3 Cl 0.55359 0.31555 0.76196 1.00000
  Cl4 Cl 0.44641 0.68445 0.23804 1.00000
  Cl5 Cl 0.08718 0.08718 0.50000 1.00000
  Cl6 Cl 0.41282 0.91282 0.00000 1.00000
  Cl7 Cl 0.58718 0.08718 0.00000 1.00000
  Cl8 Cl 0.91282 0.91282 0.50000 1.00000
  Cl9 Cl 0.25000 0.49609 0.24609 1.00000
  Cl10 Cl 0.75000 0.50391 0.75391 1.00000
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