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Ce2Tl5Cd

Alexandria ALEX

Alex-ID: agm040333380 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Tl5Cd
Alex-ID
agm040333380
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.21
ų
Cell a
6.7600
Å
Cell b
6.7600
Å
Cell c
6.7600
Å
α angle
119.13
°
β angle
119.13
°
γ angle
91.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tl5Cd
Ce
2.00 · 25.0%
Tl
5.00 · 62.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.2157
eV/atom
Corrected total energy
-26.3484
eV
Raw total energy
-26.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0622
Total magnetisation
2.1470
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

CeCd3 CeTl3

Computed at

2025-03-02 07:46:27

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: agm040333380).

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 agm040333380
data_agm040333380
_cell_length_a     6.76002
_cell_length_b     6.76002
_cell_length_c     6.76002
_cell_angle_alpha  119.13434
_cell_angle_beta   119.13434
_cell_angle_gamma  91.50602
_cell_volume       221.21379
_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 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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