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TlSiAg

Alexandria ALEX

Alex-ID: agm003145481 · Space group: Cm (#8)

Basic Information

Formula
TlSiAg
Alex-ID
agm003145481
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.78
ų
Cell a
6.4278
Å
Cell b
6.1996
Å
Cell c
3.7659
Å
α angle
106.52
°
β angle
73.55
°
γ angle
87.65
°

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
0.2252
eV/atom
Formation energy
0.2252
eV/atom
Corrected total energy
-19.9299
eV
Raw total energy
-19.9299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1765
eV
DOS at Fermi level
2.5232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_670_spg8

Decomposition

Tl Si Ag

Computed at

2015-05-01 23:54:35

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: agm003145481).

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 agm003145481
data_agm003145481
_cell_length_a     6.42779
_cell_length_b     6.19958
_cell_length_c     3.76593
_cell_angle_alpha  106.51662
_cell_angle_beta   73.54629
_cell_angle_gamma  87.64918
_cell_volume       136.77557
_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 0.00465 0.16785 0.77739 1.00000
  Tl2 Tl 0.41955 0.42245 0.21033 1.00000
  Si1 Si 0.68315 0.90099 0.30243 1.00000
  Si2 Si 0.45492 0.89848 0.91205 1.00000
  Ag1 Ag 0.09264 0.74772 0.02909 1.00000
  Ag2 Ag 0.80224 0.55339 0.57602 1.00000
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