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Tl(Cd3In)2

Alexandria ALEX

Alex-ID: agm005604274 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl(Cd3In)2
Alex-ID
agm005604274
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.17
ų
Cell a
3.1262
Å
Cell b
9.9549
Å
Cell c
9.9110
Å
α angle
120.15
°
β angle
115.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Cd3In)2
Tl
1.00 · 11.1%
Cd
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0698
eV/atom
Corrected total energy
-12.8190
eV
Raw total energy
-12.8190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1995_spg71

Decomposition

Cd4In3 Tl5Cd2 Cd

Computed at

2023-07-06 16:19:24.508250

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: agm005604274).

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 agm005604274
data_agm005604274
_cell_length_a     3.12621
_cell_length_b     9.95494
_cell_length_c     9.91104
_cell_angle_alpha  120.14662
_cell_angle_beta   115.55511
_cell_angle_gamma  90.00000
_cell_volume       231.16695
_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 0.00000 1.00000 1.00000 1.00000
  Cd1 Cd 0.54458 0.63295 0.68375 1.00000
  Cd2 Cd 0.45542 0.36705 0.31625 1.00000
  Cd3 Cd 0.45542 0.94921 0.31625 1.00000
  Cd4 Cd 0.50000 0.34505 0.00000 1.00000
  Cd5 Cd 0.50000 0.65495 0.00000 1.00000
  Cd6 Cd 0.54458 0.05080 0.68375 1.00000
  In1 In 0.04871 0.68985 0.37969 1.00000
  In2 In 0.95129 0.31016 0.62031 1.00000
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