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La6Tl5I

Alexandria ALEX

Alex-ID: agm006111130 · Space group: Immm (#71)

Basic Information

Formula
La6Tl5I
Alex-ID
agm006111130
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
379.28
ų
Cell a
5.5093
Å
Cell b
9.6858
Å
Cell c
9.6858
Å
α angle
118.18
°
β angle
106.53
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tl5I
I
1.00 · 8.3%
Tl
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.4841
eV/atom
Corrected total energy
-48.7556
eV
Raw total energy
-48.7556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

La3TlI3 La5Tl3 LaTl

Computed at

2023-08-28 02:52:27.555248

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: agm006111130).

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 agm006111130
data_agm006111130
_cell_length_a     5.50929
_cell_length_b     9.68579
_cell_length_c     9.68577
_cell_angle_alpha  118.18280
_cell_angle_beta   106.53305
_cell_angle_gamma  106.53303
_cell_volume       379.27685
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.17751 0.82249 1.00000
  Tl2 Tl 1.00000 0.33220 0.66780 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.00000 0.66780 0.33220 1.00000
  Tl5 Tl 0.50000 0.82249 0.17751 1.00000
  La1 La 0.24681 0.08519 0.40872 1.00000
  La2 La 0.75319 0.59128 0.91481 1.00000
  La3 La 0.74997 0.25016 0.25016 1.00000
  La4 La 0.25003 0.74984 0.74984 1.00000
  La5 La 0.24681 0.40872 0.08519 1.00000
  La6 La 0.75319 0.91481 0.59128 1.00000
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