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Th5(TlCd)3

Alexandria ALEX

Alex-ID: agm005682097 · Space group: P-62m (#189)

Basic Information

Formula
Th5(TlCd)3
Alex-ID
agm005682097
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
331.83
ų
Cell a
3.3555
Å
Cell b
10.6861
Å
Cell c
10.6860
Å
α angle
120.00
°
β angle
90.03
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(TlCd)3
Th
5.00 · 45.5%
Tl
3.00 · 27.3%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4672
eV/atom
Formation energy
0.3155
eV/atom
Corrected total energy
-43.5109
eV
Raw total energy
-43.5109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7184
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

ThTl Th ThCd2

Computed at

2023-06-24 09:07:37.025355

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: agm005682097).

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 agm005682097
data_agm005682097
_cell_length_a     3.35547
_cell_length_b     10.68605
_cell_length_c     10.68599
_cell_angle_alpha  119.99984
_cell_angle_beta   90.03102
_cell_angle_gamma  89.98451
_cell_volume       331.83104
_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
  Th1 Th 0.50000 0.66666 0.33332 1.00000
  Th2 Th 0.50000 0.33334 0.66666 1.00000
  Th3 Th 0.50013 0.35317 0.00002 1.00000
  Th4 Th 0.50013 0.64682 0.64684 1.00000
  Th5 Th 0.49976 0.00001 0.35316 1.00000
  Tl1 Tl 1.00000 0.61727 1.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.61727 1.00000
  Tl3 Tl 1.00000 0.38272 0.38272 1.00000
  Cd1 Cd 0.49996 0.84663 0.00000 1.00000
  Cd2 Cd 0.49996 0.15338 0.15338 1.00000
  Cd3 Cd 0.50007 0.00000 0.84663 1.00000
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