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Tl4Cd4Sn3

Alexandria ALEX

Alex-ID: agm005703384 · Space group: P-1 (#2)

Basic Information

Formula
Tl4Cd4Sn3
Alex-ID
agm005703384
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.50
ų
Cell a
3.2327
Å
Cell b
5.5320
Å
Cell c
17.2480
Å
α angle
96.47
°
β angle
91.38
°
γ angle
94.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Cd4Sn3
Tl
4.00 · 36.4%
Cd
4.00 · 36.4%
Sn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-24.6099
eV
Raw total energy
-24.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
3.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_75_spg12

Decomposition

Tl5Cd2 Sn Cd

Computed at

2023-06-29 20:38:30.190146

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: agm005703384).

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 agm005703384
data_agm005703384
_cell_length_a     3.23270
_cell_length_b     5.53204
_cell_length_c     17.24802
_cell_angle_alpha  96.47170
_cell_angle_beta   91.37617
_cell_angle_gamma  94.21740
_cell_volume       305.49553
_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 0.65245 0.09775 0.17890 1.00000
  Tl2 Tl 0.25499 0.27615 0.55316 1.00000
  Tl3 Tl 0.74495 0.72388 0.44682 1.00000
  Tl4 Tl 0.34762 0.90224 0.82109 1.00000
  Cd1 Cd 0.23394 0.54477 0.08255 1.00000
  Cd2 Cd 0.76568 0.45528 0.91749 1.00000
  Cd3 Cd 0.73886 0.82705 0.63984 1.00000
  Cd4 Cd 0.26103 0.17296 0.36014 1.00000
  Sn1 Sn 0.23641 0.62570 0.26625 1.00000
  Sn2 Sn 0.76338 0.37432 0.73377 1.00000
  Sn3 Sn 0.00055 0.00005 0.99999 1.00000
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