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Tl3(CdSn)4

Alexandria ALEX

Alex-ID: agm005707880 · Space group: Immm (#71)

Basic Information

Formula
Tl3(CdSn)4
Alex-ID
agm005707880
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.47
ų
Cell a
5.4702
Å
Cell b
3.3153
Å
Cell c
16.9268
Å
α angle
95.54
°
β angle
99.25
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CdSn)4
Tl
3.00 · 27.3%
Cd
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-26.3760
eV
Raw total energy
-26.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Tl5Cd2 Sn Cd

Computed at

2023-06-29 20:27:46.879985

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: agm005707880).

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 agm005707880
data_agm005707880
_cell_length_a     5.47018
_cell_length_b     3.31530
_cell_length_c     16.92682
_cell_angle_alpha  95.54443
_cell_angle_beta   99.25194
_cell_angle_gamma  90.47284
_cell_volume       301.47373
_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 0.36046 0.86046 0.72092 1.00000
  Tl2 Tl 0.63954 0.13954 0.27908 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.26842 0.26842 0.53684 1.00000
  Cd2 Cd 0.09179 0.59180 0.18359 1.00000
  Cd3 Cd 0.90821 0.40820 0.81641 1.00000
  Cd4 Cd 0.73158 0.73158 0.46316 1.00000
  Sn1 Sn 0.81475 0.31476 0.62951 1.00000
  Sn2 Sn 0.45268 0.45268 0.90535 1.00000
  Sn3 Sn 0.54732 0.54732 0.09465 1.00000
  Sn4 Sn 0.18525 0.68524 0.37049 1.00000
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