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Tl2CdSiSe4

Alexandria ALEX

Alex-ID: agm002242527 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Tl2CdSiSe4
Alex-ID
agm002242527
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
225.55
ų
Cell a
6.6912
Å
Cell b
6.6912
Å
Cell c
6.6907
Å
α angle
104.86
°
β angle
104.86
°
γ angle
119.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdSiSe4
Tl
2.00 · 25.0%
Si
1.00 · 12.5%
Se
4.00 · 50.0%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-29.0386
eV
Raw total energy
-29.0386
eV

Electronic Structure

Indirect band gap
1.0162
eV
Direct band gap
1.1893
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

Tl2SiSe3 CdSe

Computed at

2018-07-05 16:53:14

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: agm002242527).

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 agm002242527
data_agm002242527
_cell_length_a     6.69119
_cell_length_b     6.69120
_cell_length_c     6.69075
_cell_angle_alpha  104.85731
_cell_angle_beta   104.85723
_cell_angle_gamma  119.16630
_cell_volume       225.54923
_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 0.00001 0.50001 0.50001 1.00000
  Tl2 Tl 0.50001 0.00001 0.50001 1.00000
  Si1 Si 0.99998 0.99998 0.99998 1.00000
  Se1 Se 0.36719 0.36719 0.32061 1.00000
  Se2 Se 0.95340 0.63285 0.99999 1.00000
  Se3 Se 0.63285 0.95340 0.99999 1.00000
  Se4 Se 0.04653 0.04653 0.67939 1.00000
  Cd1 Cd 0.50002 0.50002 0.00003 1.00000
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