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Tl8Cd6Ni

Alexandria ALEX

Alex-ID: agm072575147 · Space group: R-3 (#148)

Basic Information

Formula
Tl8Cd6Ni
Alex-ID
agm072575147
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
407.47
ų
Cell a
7.4868
Å
Cell b
7.4868
Å
Cell c
7.4868
Å
α angle
81.64
°
β angle
81.64
°
γ angle
81.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Cd6Ni
Tl
8.00 · 53.3%
Cd
6.00 · 40.0%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
0.0917
eV/atom
Corrected total energy
-28.8798
eV
Raw total energy
-28.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.9021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Cd3Ni Tl Tl5Cd2

Computed at

2024-10-06 21:58:03.362994

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: agm072575147).

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 agm072575147
data_agm072575147
_cell_length_a     7.48678
_cell_length_b     7.48678
_cell_length_c     7.48678
_cell_angle_alpha  81.64416
_cell_angle_beta   81.64416
_cell_angle_gamma  81.64416
_cell_volume       407.46541
_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 0.24121 0.24121 0.24121 1.00000
  Tl2 Tl 0.75879 0.75879 0.75879 1.00000
  Tl3 Tl 0.85353 0.05647 0.34036 1.00000
  Tl4 Tl 0.34036 0.85353 0.05647 1.00000
  Tl5 Tl 0.05647 0.34036 0.85353 1.00000
  Tl6 Tl 0.14647 0.94353 0.65964 1.00000
  Tl7 Tl 0.65964 0.14647 0.94353 1.00000
  Tl8 Tl 0.94353 0.65964 0.14647 1.00000
  Cd1 Cd 0.19215 0.57392 0.48147 1.00000
  Cd2 Cd 0.48147 0.19215 0.57392 1.00000
  Cd3 Cd 0.57392 0.48147 0.19215 1.00000
  Cd4 Cd 0.80785 0.42608 0.51853 1.00000
  Cd5 Cd 0.51853 0.80785 0.42608 1.00000
  Cd6 Cd 0.42608 0.51853 0.80785 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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