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Ce3TlPb2

Alexandria ALEX

Alex-ID: agm034658591 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce3TlPb2
Alex-ID
agm034658591
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.02
ų
Cell a
9.3464
Å
Cell b
9.3464
Å
Cell c
3.3772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TlPb2
Ce
3.00 · 50.0%
Tl
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.3394
eV/atom
Corrected total energy
-29.6211
eV
Raw total energy
-29.6211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.1822
Total magnetisation
3.7819
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Ce5TlPb3 Ce5Pb4 CeTl3

Computed at

2025-04-15 15:56:38

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: agm034658591).

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 agm034658591
data_agm034658591
_cell_length_a     9.34637
_cell_length_b     9.34637
_cell_length_c     3.37723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12649
_cell_volume       177.02495
_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 0.83197 0.16803 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.16803 0.83197 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33434 0.66566 0.00000 1.00000
  Pb2 Pb 0.66566 0.33434 0.00000 1.00000
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