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TlSiAg

Alexandria ALEX

Alex-ID: agm003145489 · Space group: C2/m (#12)

Basic Information

Formula
TlSiAg
Alex-ID
agm003145489
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.76
ų
Cell a
3.7917
Å
Cell b
6.1348
Å
Cell c
7.4140
Å
α angle
107.87
°
β angle
120.51
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSiAg
Tl
2.00 · 33.3%
Si
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
0.2337
eV/atom
Corrected total energy
-19.8791
eV
Raw total energy
-19.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1151
eV
DOS at Fermi level
2.0364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1075_spg12

Decomposition

Tl Si Ag

Computed at

2015-05-01 23:43:39

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: agm003145489).

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 agm003145489
data_agm003145489
_cell_length_a     3.79171
_cell_length_b     6.13477
_cell_length_c     7.41398
_cell_angle_alpha  107.86682
_cell_angle_beta   120.51058
_cell_angle_gamma  71.70556
_cell_volume       138.75910
_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 0.78757 0.44406 0.76343 1.00000
  Tl2 Tl 0.62859 0.03133 0.90276 1.00000
  Si1 Si 0.88970 0.35681 0.32520 1.00000
  Si2 Si 0.52625 0.11882 0.34091 1.00000
  Ag1 Ag 0.50496 0.69660 0.10967 1.00000
  Ag2 Ag 0.91103 0.77898 0.55642 1.00000
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