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Li8TlGa2

Alexandria ALEX

Alex-ID: agm045264168 · Space group: C2/m (#12)

Basic Information

Formula
Li8TlGa2
Alex-ID
agm045264168
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.09
ų
Cell a
8.0606
Å
Cell b
8.0606
Å
Cell c
5.2746
Å
α angle
90.56
°
β angle
89.44
°
γ angle
147.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8TlGa2
Li
8.00 · 72.7%
Tl
1.00 · 9.1%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.2367
eV/atom
Corrected total energy
-26.3392
eV
Raw total energy
-26.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_306_spg12

Decomposition

Li8Tl3 Li13Tl3 Li2Ga

Computed at

2025-03-05 05:45:25

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: agm045264168).

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 agm045264168
data_agm045264168
_cell_length_a     8.06059
_cell_length_b     8.06059
_cell_length_c     5.27461
_cell_angle_alpha  90.56147
_cell_angle_beta   89.43853
_cell_angle_gamma  147.50667
_cell_volume       184.09381
_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 0.59852 0.40148 0.46088 1.00000
  Li2 Li 0.31204 0.68796 0.10069 1.00000
  Li3 Li 0.13779 0.86221 0.16709 1.00000
  Li4 Li 0.05029 0.94971 0.72678 1.00000
  Li5 Li 0.86221 0.13779 0.83291 1.00000
  Li6 Li 0.68796 0.31204 0.89931 1.00000
  Li7 Li 0.40148 0.59852 0.53912 1.00000
  Li8 Li 0.94971 0.05029 0.27322 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.22442 0.77558 0.62196 1.00000
  Ga2 Ga 0.77558 0.22442 0.37804 1.00000
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