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Tl3Cd8Sn3

Alexandria ALEX

Alex-ID: agm009620656 · Space group: P-1 (#2)

Basic Information

Formula
Tl3Cd8Sn3
Alex-ID
agm009620656
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.15
ų
Cell a
5.8624
Å
Cell b
5.8517
Å
Cell c
11.3531
Å
α angle
99.80
°
β angle
92.45
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cd8Sn3
Tl
3.00 · 21.4%
Cd
8.00 · 57.1%
Sn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-25.5718
eV
Raw total energy
-25.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_180_spg2

Decomposition

Tl5Cd2 Sn Cd

Computed at

2024-03-24 04:22:22.144793

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: agm009620656).

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 agm009620656
data_agm009620656
_cell_length_a     5.86241
_cell_length_b     5.85168
_cell_length_c     11.35312
_cell_angle_alpha  99.80474
_cell_angle_beta   92.45259
_cell_angle_gamma  106.55571
_cell_volume       366.14566
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00758 0.28491 0.58002 1.00000
  Tl3 Tl 0.99242 0.71509 0.41998 1.00000
  Cd1 Cd 0.00470 0.84082 0.72408 1.00000
  Cd2 Cd 0.99530 0.15918 0.27592 1.00000
  Cd3 Cd 0.48315 0.65760 0.28549 1.00000
  Cd4 Cd 0.51685 0.34240 0.71451 1.00000
  Cd5 Cd 0.99190 0.42612 0.86394 1.00000
  Cd6 Cd 0.00810 0.57388 0.13606 1.00000
  Cd7 Cd 0.50299 0.06862 0.13882 1.00000
  Cd8 Cd 0.49701 0.93138 0.86118 1.00000
  Sn1 Sn 0.48924 0.21745 0.41892 1.00000
  Sn2 Sn 0.51076 0.78255 0.58108 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
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