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La4TlBr4

Alexandria ALEX

Alex-ID: agm006036166 · Space group: I4/m (#87)

Basic Information

Formula
La4TlBr4
Alex-ID
agm006036166
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
287.98
ų
Cell a
6.0822
Å
Cell b
7.5230
Å
Cell c
7.5232
Å
α angle
80.60
°
β angle
66.16
°
γ angle
66.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TlBr4
La
4.00 · 44.4%
Tl
1.00 · 11.1%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-1.1400
eV/atom
Corrected total energy
-39.0274
eV
Raw total energy
-39.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_217_spg87

Decomposition

La2Br5 La5Tl3Br La

Computed at

2023-08-10 21:11:32.767564

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: agm006036166).

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 agm006036166
data_agm006036166
_cell_length_a     6.08216
_cell_length_b     7.52304
_cell_length_c     7.52319
_cell_angle_alpha  80.59639
_cell_angle_beta   66.15728
_cell_angle_gamma  66.15673
_cell_volume       287.98480
_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 0.32023 0.76382 0.59573 1.00000
  La2 La 0.67977 0.23618 0.40427 1.00000
  La3 La 0.91596 0.40427 0.76381 1.00000
  La4 La 0.08404 0.59573 0.23619 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76936 0.83637 0.62490 1.00000
  Br2 Br 0.60574 0.62489 0.16363 1.00000
  Br3 Br 0.23064 0.16363 0.37510 1.00000
  Br4 Br 0.39426 0.37511 0.83637 1.00000
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