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TlSiSe

Alexandria ALEX

Alex-ID: agm002023973 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TlSiSe
Alex-ID
agm002023973
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.78
ų
Cell a
7.8851
Å
Cell b
3.4249
Å
Cell c
12.5884
Å
α angle
90.00
°
β angle
98.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSiSe
Tl
4.00 · 33.3%
Si
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2895
eV/atom
Formation energy
-0.0578
eV/atom
Corrected total energy
-45.8127
eV
Raw total energy
-45.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
2.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3334_spg12

Decomposition

Tl4SiSe4 Si

Computed at

2021-11-16 03:18:02

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: agm002023973).

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 agm002023973
data_agm002023973
_cell_length_a     7.88506
_cell_length_b     3.42492
_cell_length_c     12.58840
_cell_angle_alpha  90.00000
_cell_angle_beta   98.98955
_cell_angle_gamma  90.00000
_cell_volume       335.78294
_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 0.69688 0.00000 0.84673 1.00000
  Tl2 Tl 0.30312 0.00000 0.15327 1.00000
  Tl3 Tl 0.69688 0.50000 0.34673 1.00000
  Tl4 Tl 0.30312 0.50000 0.65327 1.00000
  Si1 Si 0.92576 0.00000 0.18363 1.00000
  Si2 Si 0.07424 0.00000 0.81637 1.00000
  Si3 Si 0.92576 0.50000 0.68363 1.00000
  Si4 Si 0.07424 0.50000 0.31637 1.00000
  Se1 Se 0.26024 0.00000 0.40128 1.00000
  Se2 Se 0.73976 0.00000 0.59872 1.00000
  Se3 Se 0.26024 0.50000 0.90128 1.00000
  Se4 Se 0.73976 0.50000 0.09872 1.00000
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