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Li4AuCl8

Alexandria ALEX

Alex-ID: agm097734730 · Space group: P1 (#1)

Basic Information

Formula
Li4AuCl8
Alex-ID
agm097734730
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.65
ų
Cell a
3.8387
Å
Cell b
9.7367
Å
Cell c
10.2228
Å
α angle
61.00
°
β angle
95.27
°
γ angle
93.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AuCl8
Li
4.00 · 30.8%
Au
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-1.4693
eV/atom
Corrected total energy
-40.0648
eV
Raw total energy
-40.0648
eV

Electronic Structure

Indirect band gap
0.3640
eV
Direct band gap
0.4474
eV
DOS at Fermi level
1.0611
Total magnetisation
1.0635
μB

Additional Information

Prototype ID

AB4C8_1859_spg8

Decomposition

LiAuCl4 LiCl5 LiCl

Computed at

2025-06-16 09:33:35

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: agm097734730).

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 agm097734730
data_agm097734730
_cell_length_a     3.83872
_cell_length_b     9.73671
_cell_length_c     10.22279
_cell_angle_alpha  60.99968
_cell_angle_beta   95.26708
_cell_angle_gamma  93.90672
_cell_volume       332.65057
_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 0.66981 0.13420 0.81249 1.00000
  Li2 Li 0.10754 0.36670 0.24015 1.00000
  Li3 Li 0.41314 0.68361 0.41132 1.00000
  Li4 Li 0.47207 0.95802 0.47882 1.00000
  Au1 Au 0.26398 0.78971 0.97176 1.00000
  Cl1 Cl 0.19378 0.03968 0.97580 1.00000
  Cl2 Cl 0.08445 0.62746 0.22451 1.00000
  Cl3 Cl 0.30398 0.53804 0.97151 1.00000
  Cl4 Cl 0.52126 0.39928 0.61099 1.00000
  Cl5 Cl 0.94090 0.82060 0.44375 1.00000
  Cl6 Cl 0.60772 0.22522 0.34734 1.00000
  Cl7 Cl 0.42002 0.47156 0.78250 1.00000
  Cl8 Cl 0.50136 0.94591 0.72905 1.00000
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