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Tl3CdSn2

Alexandria ALEX

Alex-ID: agm005674601 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tl3CdSn2
Alex-ID
agm005674601
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.64
ų
Cell a
3.6053
Å
Cell b
5.5287
Å
Cell c
9.0917
Å
α angle
107.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3CdSn2
Tl
3.00 · 50.0%
Cd
1.00 · 16.7%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-15.7842
eV
Raw total energy
-15.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Tl5Cd2 Sn Tl17Sn12

Computed at

2023-08-16 21:41:55.480336

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: agm005674601).

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 agm005674601
data_agm005674601
_cell_length_a     3.60527
_cell_length_b     5.52866
_cell_length_c     9.09171
_cell_angle_alpha  107.70100
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.63933
_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 0.00000 0.68053 0.36106 1.00000
  Tl2 Tl 0.00000 0.31947 0.63894 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.85431 0.70863 1.00000
  Sn2 Sn 0.50000 0.14569 0.29137 1.00000
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