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Tl4CdIn10

Alexandria ALEX

Alex-ID: agm005999023 · Space group: I4/m (#87)

Basic Information

Formula
Tl4CdIn10
Alex-ID
agm005999023
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
456.67
ų
Cell a
8.8417
Å
Cell b
8.4376
Å
Cell c
8.4376
Å
α angle
74.07
°
β angle
58.40
°
γ angle
58.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4CdIn10
Tl
4.00 · 26.7%
Cd
1.00 · 6.7%
In
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
0.1206
eV/atom
Corrected total energy
-36.2764
eV
Raw total energy
-36.2764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
6.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_64_spg87

Decomposition

CdIn6 In Tl6In

Computed at

2023-08-08 03:59:41.417132

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: agm005999023).

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 agm005999023
data_agm005999023
_cell_length_a     8.84165
_cell_length_b     8.43764
_cell_length_c     8.43763
_cell_angle_alpha  74.06692
_cell_angle_beta   58.40298
_cell_angle_gamma  58.40300
_cell_volume       456.67123
_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 0.45051 0.81671 0.28228 1.00000
  Tl2 Tl 0.73278 0.71772 0.81671 1.00000
  Tl3 Tl 0.26722 0.28228 0.18329 1.00000
  Tl4 Tl 0.54949 0.18329 0.71772 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.50000 0.50000 1.00000
  In2 In 0.70211 0.33115 0.89325 1.00000
  In3 In 0.96674 0.10675 0.33115 1.00000
  In4 In 0.40465 0.89325 0.66885 1.00000
  In5 In 0.92650 0.66885 0.10675 1.00000
  In6 In 0.29789 0.66885 0.10675 1.00000
  In7 In 0.75000 0.50000 0.50000 1.00000
  In8 In 0.07350 0.33115 0.89325 1.00000
  In9 In 0.59535 0.10675 0.33115 1.00000
  In10 In 0.03326 0.89325 0.66885 1.00000
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