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Tl2CdNiCl6

Alexandria ALEX

Alex-ID: agm004938517 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tl2CdNiCl6
Alex-ID
agm004938517
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
536.43
ų
Cell a
7.1027
Å
Cell b
7.1027
Å
Cell c
12.9448
Å
α angle
74.08
°
β angle
74.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdNiCl6
Tl
4.00 · 20.0%
Cd
2.00 · 10.0%
Ni
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.2268
eV/atom
Corrected total energy
-62.4615
eV
Raw total energy
-62.4615
eV

Electronic Structure

Indirect band gap
0.5515
eV
Direct band gap
0.5561
eV
DOS at Fermi level
-0.2608
Total magnetisation
3.9246
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Tl6CdCl8 TlCdCl3 NiCl2

Computed at

2022-07-22 09:40:45.022270

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: agm004938517).

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 agm004938517
data_agm004938517
_cell_length_a     7.10272
_cell_length_b     7.10272
_cell_length_c     12.94481
_cell_angle_alpha  74.07694
_cell_angle_beta   74.07694
_cell_angle_gamma  60.00000
_cell_volume       536.42798
_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 0.86921 0.86921 0.39237 1.00000
  Tl2 Tl 0.13079 0.13079 0.60763 1.00000
  Tl3 Tl 0.69846 0.69846 0.90461 1.00000
  Tl4 Tl 0.30154 0.30154 0.09539 1.00000
  Cd1 Cd 0.58634 0.58634 0.24097 1.00000
  Cd2 Cd 0.41366 0.41366 0.75903 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.85814 0.37890 0.38407 1.00000
  Cl2 Cl 0.37890 0.85814 0.38407 1.00000
  Cl3 Cl 0.37890 0.37890 0.38407 1.00000
  Cl4 Cl 0.14186 0.62110 0.61593 1.00000
  Cl5 Cl 0.62110 0.14186 0.61593 1.00000
  Cl6 Cl 0.62110 0.62110 0.61593 1.00000
  Cl7 Cl 0.71769 0.19801 0.88629 1.00000
  Cl8 Cl 0.19801 0.71769 0.88629 1.00000
  Cl9 Cl 0.19801 0.19801 0.88629 1.00000
  Cl10 Cl 0.28231 0.80199 0.11371 1.00000
  Cl11 Cl 0.80199 0.28231 0.11371 1.00000
  Cl12 Cl 0.80199 0.80199 0.11371 1.00000
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