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La5(TlSi)2

Alexandria ALEX

Alex-ID: agm005563809 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
La5(TlSi)2
Alex-ID
agm005563809
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
544.58
ų
Cell a
8.0050
Å
Cell b
8.0947
Å
Cell c
9.3087
Å
α angle
90.00
°
β angle
64.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(TlSi)2
La
10.00 · 55.6%
Tl
4.00 · 22.2%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.5320
eV/atom
Corrected total energy
-90.0078
eV
Raw total energy
-90.0078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_567_spg64

Decomposition

La5TlSi2 LaTl LaSi

Computed at

2023-06-03 09:46:20.918944

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: agm005563809).

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 agm005563809
data_agm005563809
_cell_length_a     8.00499
_cell_length_b     8.09471
_cell_length_c     9.30868
_cell_angle_alpha  90.00000
_cell_angle_beta   64.53406
_cell_angle_gamma  90.00000
_cell_volume       544.57988
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.43384 0.18077 0.75048 1.00000
  La4 La 0.81568 0.81923 0.75048 1.00000
  La5 La 0.31568 0.68077 0.75048 1.00000
  La6 La 0.93384 0.31923 0.75048 1.00000
  La7 La 0.56616 0.81923 0.24952 1.00000
  La8 La 0.18432 0.18077 0.24952 1.00000
  La9 La 0.68432 0.31923 0.24952 1.00000
  La10 La 0.06616 0.68077 0.24952 1.00000
  Tl1 Tl 0.22318 0.00000 0.55364 1.00000
  Tl2 Tl 0.72318 0.50000 0.55364 1.00000
  Tl3 Tl 0.77682 0.00000 0.44636 1.00000
  Tl4 Tl 0.27682 0.50000 0.44636 1.00000
  Si1 Si 0.10780 0.38795 0.00000 1.00000
  Si2 Si 0.89220 0.61205 1.00000 1.00000
  Si3 Si 0.39220 0.88795 1.00000 1.00000
  Si4 Si 0.60780 0.11205 0.00000 1.00000
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