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Tl2Cd3In5

Alexandria ALEX

Alex-ID: agm005605296 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tl2Cd3In5
Alex-ID
agm005605296
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
561.63
ų
Cell a
6.1087
Å
Cell b
10.3414
Å
Cell c
10.3414
Å
α angle
66.80
°
β angle
72.82
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd3In5
Tl
4.00 · 20.0%
Cd
6.00 · 30.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
0.0851
eV/atom
Corrected total energy
-41.0011
eV
Raw total energy
-41.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
8.3171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_100_spg72

Decomposition

Cd4In3 Tl5Cd2 CdIn6

Computed at

2023-06-26 08:34:44.155046

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: agm005605296).

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 agm005605296
data_agm005605296
_cell_length_a     6.10871
_cell_length_b     10.34140
_cell_length_c     10.34140
_cell_angle_alpha  66.79902
_cell_angle_beta   72.82132
_cell_angle_gamma  72.82131
_cell_volume       561.62913
_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 0.17240 0.54698 0.10823 1.00000
  Tl2 Tl 0.67240 0.10823 0.54698 1.00000
  Tl3 Tl 0.82760 0.45302 0.89177 1.00000
  Tl4 Tl 0.32760 0.89177 0.45302 1.00000
  Cd1 Cd 0.33640 0.58611 0.74108 1.00000
  Cd2 Cd 0.83640 0.74108 0.58611 1.00000
  Cd3 Cd 0.66360 0.41389 0.25892 1.00000
  Cd4 Cd 0.16360 0.25892 0.41389 1.00000
  Cd5 Cd 0.25000 0.00000 0.00000 1.00000
  Cd6 Cd 0.75000 0.00000 0.00000 1.00000
  In1 In 0.45213 0.27174 0.82400 1.00000
  In2 In 0.95213 0.82400 0.27174 1.00000
  In3 In 0.54787 0.72826 0.17600 1.00000
  In4 In 0.04787 0.17600 0.72826 1.00000
  In5 In 0.43272 0.81728 0.81728 1.00000
  In6 In 0.56728 0.18272 0.18272 1.00000
  In7 In 0.75000 0.50000 0.50000 1.00000
  In8 In 0.25000 0.50000 0.50000 1.00000
  In9 In 0.06728 0.18272 0.18272 1.00000
  In10 In 0.93272 0.81728 0.81728 1.00000
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