Navigation

HEAS Data Platform · Materials Science Database

Tl2Cd12In5

Alexandria ALEX

Alex-ID: agm005677214 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tl2Cd12In5
Alex-ID
agm005677214
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
495.85
ų
Cell a
7.9411
Å
Cell b
7.9411
Å
Cell c
7.9411
Å
α angle
85.23
°
β angle
85.23
°
γ angle
85.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd12In5
Tl
2.00 · 10.5%
Cd
12.00 · 63.2%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0735
eV/atom
Corrected total energy
-28.2676
eV
Raw total energy
-28.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Cd4In3 Tl5Cd2 Cd

Computed at

2023-06-23 03:22:06.514258

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: agm005677214).

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 agm005677214
data_agm005677214
_cell_length_a     7.94113
_cell_length_b     7.94113
_cell_length_c     7.94113
_cell_angle_alpha  85.22921
_cell_angle_beta   85.22921
_cell_angle_gamma  85.22921
_cell_volume       495.84844
_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 0.65340 0.65340 0.65340 1.00000
  Tl2 Tl 0.34660 0.34660 0.34660 1.00000
  Cd1 Cd 0.33155 0.66845 1.00000 1.00000
  Cd2 Cd 0.66845 1.00000 0.33155 1.00000
  Cd3 Cd 0.00000 0.33155 0.66845 1.00000
  Cd4 Cd 0.66845 0.33155 0.00000 1.00000
  Cd5 Cd 0.33155 0.00000 0.66845 1.00000
  Cd6 Cd 1.00000 0.66845 0.33155 1.00000
  Cd7 Cd 0.34089 0.34089 0.82237 1.00000
  Cd8 Cd 0.34089 0.82237 0.34089 1.00000
  Cd9 Cd 0.82237 0.34089 0.34089 1.00000
  Cd10 Cd 0.65911 0.17763 0.65911 1.00000
  Cd11 Cd 0.65911 0.65911 0.17763 1.00000
  Cd12 Cd 0.17763 0.65911 0.65911 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.89858 0.89858 0.89858 1.00000
  In5 In 0.10142 0.10142 0.10142 1.00000
Get direct link