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La(CeTl)2

Alexandria ALEX

Alex-ID: agm003389062 · Space group: C2/m (#12)

Basic Information

Formula
La(CeTl)2
Alex-ID
agm003389062
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.83
ų
Cell a
4.4655
Å
Cell b
4.4655
Å
Cell c
8.1819
Å
α angle
104.12
°
β angle
104.12
°
γ angle
91.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CeTl)2
La
1.00 · 20.0%
Ce
2.00 · 40.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-22.4087
eV
Raw total energy
-22.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.5670
Total magnetisation
0.8052
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ce2Tl LaTl

Computed at

2022-02-11 00:55:23.772110

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: agm003389062).

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 agm003389062
data_agm003389062
_cell_length_a     4.46552
_cell_length_b     4.46549
_cell_length_c     8.18188
_cell_angle_alpha  104.12069
_cell_angle_beta   104.12091
_cell_angle_gamma  91.40855
_cell_volume       152.82701
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.21672 0.78327 0.50000 1.00000
  Ce2 Ce 0.78328 0.21673 0.50000 1.00000
  Tl1 Tl 0.58573 0.58573 0.19338 1.00000
  Tl2 Tl 0.41427 0.41427 0.80662 1.00000
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