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Tl7Cd3

Alexandria ALEX

Alex-ID: agm005535643 · Space group: C2/m (#12)

Basic Information

Formula
Tl7Cd3
Alex-ID
agm005535643
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.06
ų
Cell a
5.6274
Å
Cell b
6.7108
Å
Cell c
8.4518
Å
α angle
104.57
°
β angle
109.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7Cd3
Tl
7.00 · 70.0%
Cd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
0.0480
eV/atom
Corrected total energy
-18.8542
eV
Raw total energy
-18.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_7_spg12

Decomposition

Tl5Cd2 Cd

Computed at

2023-05-28 02:36:20.762503

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: agm005535643).

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 agm005535643
data_agm005535643
_cell_length_a     5.62745
_cell_length_b     6.71082
_cell_length_c     8.45179
_cell_angle_alpha  104.57121
_cell_angle_beta   109.44582
_cell_angle_gamma  90.00005
_cell_volume       290.06307
_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
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.19923 0.26862 0.39847 1.00000
  Tl3 Tl 0.80077 0.73138 0.60153 1.00000
  Tl4 Tl 0.39260 0.09461 0.78519 1.00000
  Tl5 Tl 0.60740 0.90539 0.21481 1.00000
  Tl6 Tl 0.40166 0.60269 0.80333 1.00000
  Tl7 Tl 0.59834 0.39731 0.19667 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.19791 0.76350 0.39582 1.00000
  Cd3 Cd 0.80209 0.23650 0.60418 1.00000
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