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Li4H3Cl4

Alexandria ALEX

Alex-ID: agm005706135 · Space group: P1 (#1)

Basic Information

Formula
Li4H3Cl4
Alex-ID
agm005706135
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.70
ų
Cell a
4.1542
Å
Cell b
4.1001
Å
Cell c
13.5132
Å
α angle
91.42
°
β angle
90.41
°
γ angle
119.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4H3Cl4
Li
4.00 · 36.4%
H
3.00 · 27.3%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2229
eV/atom
Formation energy
-1.3426
eV/atom
Corrected total energy
-37.1580
eV
Raw total energy
-37.1580
eV

Electronic Structure

Indirect band gap
2.4724
eV
Direct band gap
2.7662
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A3B4C4_171_spg1

Decomposition

LiHCl LiCl

Computed at

2023-06-29 20:34:02.065997

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: agm005706135).

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 agm005706135
data_agm005706135
_cell_length_a     4.15423
_cell_length_b     4.10015
_cell_length_c     13.51319
_cell_angle_alpha  91.41750
_cell_angle_beta   90.40512
_cell_angle_gamma  119.75935
_cell_volume       199.70345
_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 0.69577 0.37814 0.50208 1.00000
  Li2 Li 0.64932 0.32250 0.09845 1.00000
  Li3 Li 0.04654 0.06606 0.66949 1.00000
  Li4 Li 0.00281 0.01170 0.26368 1.00000
  H1 H 0.32564 0.66712 0.17246 1.00000
  H2 H 0.43192 0.69599 0.87243 1.00000
  H3 H 0.25271 0.67730 0.89026 1.00000
  Cl1 Cl 0.70940 0.39875 0.68931 1.00000
  Cl2 Cl 0.66762 0.34535 0.28362 1.00000
  Cl3 Cl 0.03151 0.04535 0.48668 1.00000
  Cl4 Cl 0.98526 0.98872 0.07153 1.00000
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