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La4TlCl

Alexandria ALEX

Alex-ID: agm005448529 · Space group: F-43m (#216)

Basic Information

Formula
La4TlCl
Alex-ID
agm005448529
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
197.50
ų
Cell a
6.5368
Å
Cell b
6.5368
Å
Cell c
6.5368
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TlCl
La
4.00 · 66.7%
Tl
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6961
eV/atom
Formation energy
-0.1090
eV/atom
Corrected total energy
-23.9840
eV
Raw total energy
-23.9840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1294
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

La2Cl5 La5Tl3Cl La

Computed at

2023-03-20 13:37:37.403817

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: agm005448529).

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 agm005448529
data_agm005448529
_cell_length_a     6.53675
_cell_length_b     6.53675
_cell_length_c     6.53675
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       197.50194
_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 0.86453 0.37849 0.37849 1.00000
  La2 La 0.37849 0.37849 0.86453 1.00000
  La3 La 0.37849 0.86453 0.37849 1.00000
  La4 La 0.37849 0.37849 0.37849 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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