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Tl2CdIn3

Alexandria ALEX

Alex-ID: agm017450003 · Space group: P-1 (#2)

Basic Information

Formula
Tl2CdIn3
Alex-ID
agm017450003
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
339.18
ų
Cell a
6.0947
Å
Cell b
6.6650
Å
Cell c
9.9647
Å
α angle
102.13
°
β angle
100.05
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdIn3
Tl
4.00 · 33.3%
Cd
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
0.0476
eV/atom
Corrected total energy
-27.3593
eV
Raw total energy
-27.3593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
3.9987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1816_spg12

Decomposition

Tl5Cd2 CdIn6 Tl6In

Computed at

2025-04-13 14:09:42

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: agm017450003).

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 agm017450003
data_agm017450003
_cell_length_a     6.09469
_cell_length_b     6.66497
_cell_length_c     9.96475
_cell_angle_alpha  102.12667
_cell_angle_beta   100.04616
_cell_angle_gamma  115.93267
_cell_volume       339.17911
_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 0.24791 0.74825 0.49634 1.00000
  Tl2 Tl 0.75313 0.74834 0.99906 1.00000
  Tl3 Tl 0.75209 0.25175 0.50366 1.00000
  Tl4 Tl 0.24687 0.25166 0.00094 1.00000
  Cd1 Cd 0.66709 0.66792 0.33307 1.00000
  Cd2 Cd 0.33291 0.33208 0.66693 1.00000
  In1 In 0.33623 0.82956 0.16901 1.00000
  In2 In 0.17463 0.66679 0.83155 1.00000
  In3 In 0.66377 0.17044 0.83099 1.00000
  In4 In 0.82537 0.33321 0.16845 1.00000
  In5 In 0.16706 0.16805 0.33519 1.00000
  In6 In 0.83294 0.83195 0.66481 1.00000
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