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Ce2Tl5Pb

Alexandria ALEX

Alex-ID: agm042175223 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Tl5Pb
Alex-ID
agm042175223
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.05
ų
Cell a
6.8624
Å
Cell b
6.8624
Å
Cell c
6.8624
Å
α angle
120.70
°
β angle
120.70
°
γ angle
88.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tl5Pb
Ce
2.00 · 25.0%
Tl
5.00 · 62.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.2617
eV/atom
Corrected total energy
-29.5013
eV
Raw total energy
-29.5013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7243
Total magnetisation
2.0056
μB

Additional Information

Prototype ID

AB2C5_561_spg107

Decomposition

CeTl2Pb CeTl3

Computed at

2024-11-14 08:24:27.742395

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: agm042175223).

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 agm042175223
data_agm042175223
_cell_length_a     6.86245
_cell_length_b     6.86245
_cell_length_c     6.86245
_cell_angle_alpha  120.69879
_cell_angle_beta   120.69879
_cell_angle_gamma  88.79387
_cell_volume       226.05087
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.50000 0.50000 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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