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La8Tl6I

Alexandria ALEX

Alex-ID: agm072247649 · Space group: R-3 (#148)

Basic Information

Formula
La8Tl6I
Alex-ID
agm072247649
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
538.96
ų
Cell a
8.5308
Å
Cell b
8.5308
Å
Cell c
8.5308
Å
α angle
71.12
°
β angle
71.12
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tl6I
La
8.00 · 53.3%
Tl
6.00 · 40.0%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.3589
eV/atom
Corrected total energy
-60.5504
eV
Raw total energy
-60.5504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

La3TlI3 La5Tl3 LaTl

Computed at

2024-10-06 13:24:36.397443

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: agm072247649).

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 agm072247649
data_agm072247649
_cell_length_a     8.53081
_cell_length_b     8.53081
_cell_length_c     8.53081
_cell_angle_alpha  71.12092
_cell_angle_beta   71.12092
_cell_angle_gamma  71.12092
_cell_volume       538.96203
_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
  La1 La 0.69084 0.69084 0.69084 1.00000
  La2 La 0.30916 0.30916 0.30916 1.00000
  La3 La 0.16775 0.64353 0.89423 1.00000
  La4 La 0.64353 0.89423 0.16775 1.00000
  La5 La 0.89423 0.16775 0.64353 1.00000
  La6 La 0.83225 0.35647 0.10577 1.00000
  La7 La 0.35647 0.10577 0.83225 1.00000
  La8 La 0.10577 0.83225 0.35647 1.00000
  Tl1 Tl 0.91408 0.54571 0.33664 1.00000
  Tl2 Tl 0.54571 0.33664 0.91408 1.00000
  Tl3 Tl 0.33664 0.91408 0.54571 1.00000
  Tl4 Tl 0.08592 0.45429 0.66336 1.00000
  Tl5 Tl 0.45429 0.66336 0.08592 1.00000
  Tl6 Tl 0.66336 0.08592 0.45429 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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