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CeTl5Br8

Alexandria ALEX

Alex-ID: agm006090201 · Space group: P1 (#1)

Basic Information

Formula
CeTl5Br8
Alex-ID
agm006090201
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
506.95
ų
Cell a
9.2749
Å
Cell b
8.3685
Å
Cell c
9.0123
Å
α angle
107.95
°
β angle
115.58
°
γ angle
109.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl5Br8
Ce
1.00 · 7.1%
Tl
5.00 · 35.7%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.1290
eV/atom
Corrected total energy
-46.9541
eV
Raw total energy
-46.9540
eV

Electronic Structure

Indirect band gap
0.1577
eV
Direct band gap
0.1635
eV
DOS at Fermi level
6.6562
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

CeTl2Br5 TlBr

Computed at

2023-08-11 06:47:40.702592

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: agm006090201).

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 agm006090201
data_agm006090201
_cell_length_a     9.27489
_cell_length_b     8.36853
_cell_length_c     9.01234
_cell_angle_alpha  107.95351
_cell_angle_beta   115.58164
_cell_angle_gamma  109.04372
_cell_volume       506.94780
_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
  Ce1 Ce 0.21222 0.74323 0.52484 1.00000
  Tl1 Tl 0.88285 0.24950 0.84056 1.00000
  Tl2 Tl 0.71921 0.63180 0.59304 1.00000
  Tl3 Tl 0.37113 0.98783 0.15557 1.00000
  Tl4 Tl 0.53719 0.50698 0.97523 1.00000
  Tl5 Tl 0.98512 0.11953 0.37016 1.00000
  Br1 Br 0.00377 0.71845 0.13593 1.00000
  Br2 Br 0.24208 0.42828 0.30474 1.00000
  Br3 Br 0.63849 0.85755 0.36887 1.00000
  Br4 Br 0.16594 0.55363 0.75749 1.00000
  Br5 Br 0.79510 0.41337 0.28779 1.00000
  Br6 Br 0.14031 0.00764 0.74928 1.00000
  Br7 Br 0.60704 0.88297 0.84478 1.00000
  Br8 Br 0.44953 0.14926 0.59172 1.00000
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