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CeTl2(BiTe3)2

Alexandria ALEX

Alex-ID: agm033691147 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeTl2(BiTe3)2
Alex-ID
agm033691147
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.35
ų
Cell a
7.8393
Å
Cell b
7.8393
Å
Cell c
8.5282
Å
α angle
81.00
°
β angle
99.00
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl2(BiTe3)2
Ce
1.00 · 9.1%
Tl
2.00 · 18.2%
Bi
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.5327
eV/atom
Corrected total energy
-43.1385
eV
Raw total energy
-43.1385
eV

Electronic Structure

Indirect band gap
0.2452
eV
Direct band gap
0.2492
eV
DOS at Fermi level
0.3125
Total magnetisation
0.1038
μB

Additional Information

Prototype ID

AB2C2D6_1018_spg71

Decomposition

CeTe2 TlBiTe2

Computed at

2024-11-26 21:35:29.835424

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: agm033691147).

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 agm033691147
data_agm033691147
_cell_length_a     7.83931
_cell_length_b     7.83931
_cell_length_c     8.52818
_cell_angle_alpha  80.99669
_cell_angle_beta   99.00331
_cell_angle_gamma  59.66014
_cell_volume       429.35222
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.83377 0.83377 0.50000 1.00000
  Tl2 Tl 0.16623 0.16623 0.50000 1.00000
  Bi1 Bi 0.32975 0.32975 0.00000 1.00000
  Bi2 Bi 0.67025 0.67025 0.00000 1.00000
  Te1 Te 0.25367 0.74633 0.78226 1.00000
  Te2 Te 0.59727 0.07526 0.78130 1.00000
  Te3 Te 0.74633 0.25367 0.21774 1.00000
  Te4 Te 0.92474 0.40273 0.78130 1.00000
  Te5 Te 0.40273 0.92474 0.21870 1.00000
  Te6 Te 0.07526 0.59727 0.21870 1.00000
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