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CeTl2Bi3

Alexandria ALEX

Alex-ID: agm019864993 · Space group: Immm (#71)

Basic Information

Formula
CeTl2Bi3
Alex-ID
agm019864993
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.32
ų
Cell a
9.3486
Å
Cell b
9.3486
Å
Cell c
10.0565
Å
α angle
57.56
°
β angle
122.44
°
γ angle
149.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTl2Bi3
Ce
2.00 · 16.7%
Tl
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-47.6859
eV
Raw total energy
-47.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
14.9285
Total magnetisation
1.8907
μB

Additional Information

Prototype ID

AB2C3_6611_spg12

Decomposition

Tl2Bi CeBi2

Computed at

2025-04-13 14:37:42

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: agm019864993).

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 agm019864993
data_agm019864993
_cell_length_a     9.34865
_cell_length_b     9.34865
_cell_length_c     10.05655
_cell_angle_alpha  57.56130
_cell_angle_beta   122.43870
_cell_angle_gamma  149.35507
_cell_volume       372.31707
_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 0.16078 0.83922 0.16054 1.00000
  Ce2 Ce 0.83922 0.16078 0.83946 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.83849 0.16151 0.33846 1.00000
  Tl4 Tl 0.16151 0.83849 0.66154 1.00000
  Bi1 Bi 0.00001 0.99999 0.75536 1.00000
  Bi2 Bi 0.99999 0.00001 0.24464 1.00000
  Bi3 Bi 0.32959 0.67041 0.07753 1.00000
  Bi4 Bi 0.67004 0.32996 0.41715 1.00000
  Bi5 Bi 0.32996 0.67004 0.58285 1.00000
  Bi6 Bi 0.67041 0.32959 0.92247 1.00000
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