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LiAuCl4

Alexandria ALEX

Alex-ID: agm077717455 · Space group: P2_1/c (#14)

Basic Information

Formula
LiAuCl4
Alex-ID
agm077717455
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
347.43
ų
Cell a
6.9419
Å
Cell b
6.4622
Å
Cell c
8.6620
Å
α angle
90.00
°
β angle
116.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAuCl4
Li
2.00 · 16.7%
Au
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.2048
eV/atom
Corrected total energy
-34.8711
eV
Raw total energy
-34.8711
eV

Electronic Structure

Indirect band gap
1.7657
eV
Direct band gap
1.7857
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1242_spg13

Decomposition

LiAuCl4

Computed at

2025-01-12 21:30:22

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: agm077717455).

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 agm077717455
data_agm077717455
_cell_length_a     6.94186
_cell_length_b     6.46223
_cell_length_c     8.66200
_cell_angle_alpha  90.00000
_cell_angle_beta   116.60562
_cell_angle_gamma  90.00000
_cell_volume       347.43035
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.31621 0.81065 0.64197 1.00000
  Cl2 Cl 0.68379 0.18935 0.35803 1.00000
  Cl3 Cl 0.68379 0.31065 0.85803 1.00000
  Cl4 Cl 0.31621 0.68935 0.14197 1.00000
  Cl5 Cl 0.18628 0.27474 0.90612 1.00000
  Cl6 Cl 0.81372 0.72526 0.09388 1.00000
  Cl7 Cl 0.81372 0.77474 0.59388 1.00000
  Cl8 Cl 0.18628 0.22526 0.40612 1.00000
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