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Ce2Tl3BiSe6

Alexandria ALEX

Alex-ID: agm030693068 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Tl3BiSe6
Alex-ID
agm030693068
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.36
ų
Cell a
10.1600
Å
Cell b
10.1600
Å
Cell c
9.1772
Å
α angle
72.36
°
β angle
107.64
°
γ angle
155.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tl3BiSe6
Ce
2.00 · 16.7%
Tl
3.00 · 25.0%
Bi
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.0283
eV/atom
Corrected total energy
-56.1306
eV
Raw total energy
-56.1306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.0222
Total magnetisation
1.8216
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ce3Tl3BiSe8 Ce(TlSe)4 TlBiSe2 Bi

Computed at

2025-03-09 06:59:29

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: agm030693068).

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 agm030693068
data_agm030693068
_cell_length_a     10.15997
_cell_length_b     10.15997
_cell_length_c     9.17716
_cell_angle_alpha  72.36133
_cell_angle_beta   107.63867
_cell_angle_gamma  155.29723
_cell_volume       376.36430
_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 0.83461 0.16539 0.16845 1.00000
  Ce2 Ce 0.16539 0.83461 0.83155 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83375 0.16625 0.66825 1.00000
  Tl3 Tl 0.16625 0.83375 0.33175 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.34183 0.65817 0.39434 1.00000
  Se2 Se 0.67626 0.32374 0.05941 1.00000
  Se3 Se 0.65817 0.34183 0.60566 1.00000
  Se4 Se 0.00799 0.99201 0.72989 1.00000
  Se5 Se 0.99201 0.00799 0.27011 1.00000
  Se6 Se 0.32374 0.67626 0.94059 1.00000
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