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Li6Tl5Ga

Alexandria ALEX

Alex-ID: agm006100261 · Space group: Immm (#71)

Basic Information

Formula
Li6Tl5Ga
Alex-ID
agm006100261
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.54
ų
Cell a
4.8083
Å
Cell b
7.0259
Å
Cell c
8.3940
Å
α angle
114.74
°
β angle
107.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Tl5Ga
Tl
5.00 · 41.7%
Ga
1.00 · 8.3%
Li
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-28.9132
eV
Raw total energy
-28.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.2282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

LiTl LiGa

Computed at

2023-09-17 09:19:15.696931

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: agm006100261).

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 agm006100261
data_agm006100261
_cell_length_a     4.80832
_cell_length_b     7.02587
_cell_length_c     8.39400
_cell_angle_alpha  114.74358
_cell_angle_beta   107.17539
_cell_angle_gamma  90.00066
_cell_volume       243.54196
_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
  Tl1 Tl 0.66239 0.16371 0.32722 1.00000
  Tl2 Tl 0.33226 0.33364 0.66711 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66774 0.66636 0.33289 1.00000
  Tl5 Tl 0.33761 0.83629 0.67278 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.83724 0.59410 0.67486 1.00000
  Li2 Li 0.83718 0.08050 0.67465 1.00000
  Li3 Li 0.50008 0.76085 0.00015 1.00000
  Li4 Li 0.49992 0.23915 0.99985 1.00000
  Li5 Li 0.16282 0.91950 0.32535 1.00000
  Li6 Li 0.16276 0.40590 0.32514 1.00000
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