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Ce5(TlCd)3

Alexandria ALEX

Alex-ID: agm005682079 · Space group: P-62m (#189)

Basic Information

Formula
Ce5(TlCd)3
Alex-ID
agm005682079
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
319.07
ų
Cell a
3.2965
Å
Cell b
10.5719
Å
Cell c
10.5719
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(TlCd)3
Ce
5.00 · 45.5%
Tl
3.00 · 27.3%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4083
eV/atom
Formation energy
0.1687
eV/atom
Corrected total energy
-37.6829
eV
Raw total energy
-37.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.0862
Total magnetisation
7.7599
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Ce2Tl CeTl CeCd2

Computed at

2023-06-22 22:33:18.431085

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: agm005682079).

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 agm005682079
data_agm005682079
_cell_length_a     3.29650
_cell_length_b     10.57190
_cell_length_c     10.57190
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00008
_cell_volume       319.07294
_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 0.66667 0.33333 1.00000
  Ce2 Ce 0.50000 0.33333 0.66667 1.00000
  Ce3 Ce 0.50000 0.35238 1.00000 1.00000
  Ce4 Ce 0.50000 0.64762 0.64762 1.00000
  Ce5 Ce 0.50000 0.00000 0.35238 1.00000
  Tl1 Tl 0.00000 0.61260 1.00000 1.00000
  Tl2 Tl 1.00000 0.00000 0.61260 1.00000
  Tl3 Tl 0.00000 0.38740 0.38740 1.00000
  Cd1 Cd 0.50000 0.84550 0.00000 1.00000
  Cd2 Cd 0.50000 0.15450 0.15450 1.00000
  Cd3 Cd 0.50000 0.00000 0.84550 1.00000
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