Navigation

HEAS Data Platform · Materials Science Database

Tl4CdSn2

Alexandria ALEX

Alex-ID: agm096572487 · Space group: Pm (#6)

Basic Information

Formula
Tl4CdSn2
Alex-ID
agm096572487
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
217.98
ų
Cell a
5.2663
Å
Cell b
6.2197
Å
Cell c
6.7655
Å
α angle
79.62
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4CdSn2
Tl
4.00 · 57.1%
Cd
1.00 · 14.3%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-17.9133
eV
Raw total energy
-17.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1478
eV
DOS at Fermi level
3.3615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Tl5Cd2 Sn Tl17Sn12

Computed at

2025-04-10 16:13:02

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: agm096572487).

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 agm096572487
data_agm096572487
_cell_length_a     5.26627
_cell_length_b     6.21972
_cell_length_c     6.76552
_cell_angle_alpha  79.62405
_cell_angle_beta   89.99280
_cell_angle_gamma  90.01552
_cell_volume       217.97878
_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 0.49998 0.37795 0.89948 1.00000
  Tl2 Tl 0.00011 0.13006 0.32348 1.00000
  Tl3 Tl 0.99998 0.58554 0.56382 1.00000
  Tl4 Tl 0.50004 0.83161 0.17417 1.00000
  Cd1 Cd 0.99999 0.59672 0.06722 1.00000
  Sn1 Sn 0.99994 0.06624 0.83193 1.00000
  Sn2 Sn 0.49997 0.91189 0.63990 1.00000
Get direct link