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Li(Tl4Au3)2

Alexandria ALEX

Alex-ID: agm072983103 · Space group: R-3 (#148)

Basic Information

Formula
Li(Tl4Au3)2
Alex-ID
agm072983103
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
377.37
ų
Cell a
7.2268
Å
Cell b
7.2268
Å
Cell c
7.2268
Å
α angle
89.38
°
β angle
89.38
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Tl4Au3)2
Li
1.00 · 6.7%
Tl
8.00 · 53.3%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.0225
eV/atom
Corrected total energy
-40.8460
eV
Raw total energy
-40.8460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_397_spg148

Decomposition

Tl2Au LiAu3 Tl

Computed at

2024-10-06 16:35:05.305787

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: agm072983103).

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 agm072983103
data_agm072983103
_cell_length_a     7.22682
_cell_length_b     7.22682
_cell_length_c     7.22682
_cell_angle_alpha  89.37959
_cell_angle_beta   89.37959
_cell_angle_gamma  89.37959
_cell_volume       377.36820
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.22797 0.22797 0.22797 1.00000
  Tl2 Tl 0.77203 0.77203 0.77203 1.00000
  Tl3 Tl 0.80241 0.07824 0.34918 1.00000
  Tl4 Tl 0.34918 0.80241 0.07824 1.00000
  Tl5 Tl 0.07824 0.34918 0.80241 1.00000
  Tl6 Tl 0.19759 0.92176 0.65082 1.00000
  Tl7 Tl 0.65082 0.19759 0.92176 1.00000
  Tl8 Tl 0.92176 0.65082 0.19759 1.00000
  Au1 Au 0.20610 0.55372 0.47195 1.00000
  Au2 Au 0.47195 0.20610 0.55372 1.00000
  Au3 Au 0.55372 0.47195 0.20610 1.00000
  Au4 Au 0.79390 0.44628 0.52805 1.00000
  Au5 Au 0.52805 0.79390 0.44628 1.00000
  Au6 Au 0.44628 0.52805 0.79390 1.00000
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