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Tl5(CdIn6)2

Alexandria ALEX

Alex-ID: agm005674986 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(CdIn6)2
Alex-ID
agm005674986
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
532.61
ų
Cell a
5.8655
Å
Cell b
9.9906
Å
Cell c
9.9906
Å
α angle
68.31
°
β angle
80.31
°
γ angle
80.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(CdIn6)2
Tl
5.00 · 26.3%
Cd
2.00 · 10.5%
In
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-45.7904
eV
Raw total energy
-45.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

Tl5Cd2 CdIn6 Tl6In

Computed at

2023-06-23 03:26:59.860578

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: agm005674986).

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 agm005674986
data_agm005674986
_cell_length_a     5.86548
_cell_length_b     9.99055
_cell_length_c     9.99055
_cell_angle_alpha  68.30526
_cell_angle_beta   80.31196
_cell_angle_gamma  80.31197
_cell_volume       532.60533
_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 0.41736 0.21532 0.21532 1.00000
  Tl2 Tl 0.86713 0.32798 0.32798 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.13287 0.67202 0.67202 1.00000
  Tl5 Tl 0.58264 0.78468 0.78469 1.00000
  Cd1 Cd 1.00000 0.25908 0.74092 1.00000
  Cd2 Cd 0.00000 0.74092 0.25908 1.00000
  In1 In 0.03250 0.90021 0.90021 1.00000
  In2 In 0.19709 0.55939 0.04667 1.00000
  In3 In 0.19709 0.04667 0.55939 1.00000
  In4 In 0.60462 0.64598 0.15592 1.00000
  In5 In 0.60462 0.15592 0.64598 1.00000
  In6 In 0.28698 0.44684 0.44684 1.00000
  In7 In 0.71302 0.55316 0.55316 1.00000
  In8 In 0.39538 0.35402 0.84408 1.00000
  In9 In 0.39538 0.84408 0.35402 1.00000
  In10 In 0.80291 0.44061 0.95333 1.00000
  In11 In 0.80291 0.95333 0.44061 1.00000
  In12 In 0.96750 0.09979 0.09979 1.00000
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