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HEAS Data Platform · Materials Science Database

Tl8SiAg4

Alexandria ALEX

Alex-ID: agm097938686 · Space group: Pm (#6)

Basic Information

Formula
Tl8SiAg4
Alex-ID
agm097938686
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
344.11
ų
Cell a
4.6003
Å
Cell b
8.6484
Å
Cell c
9.8372
Å
α angle
118.45
°
β angle
90.07
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8SiAg4
Tl
8.00 · 61.5%
Si
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
0.1519
eV/atom
Corrected total energy
-33.7831
eV
Raw total energy
-33.7831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
5.4117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Tl Si Ag

Computed at

2025-06-18 21:53:43

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: agm097938686).

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 agm097938686
data_agm097938686
_cell_length_a     4.60029
_cell_length_b     8.64838
_cell_length_c     9.83720
_cell_angle_alpha  118.44795
_cell_angle_beta   90.06756
_cell_angle_gamma  90.03240
_cell_volume       344.11418
_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 0.23078 0.20085 0.33644 1.00000
  Tl2 Tl 0.23070 0.29139 0.88456 1.00000
  Tl3 Tl 0.23099 0.61316 0.33688 1.00000
  Tl4 Tl 0.23133 0.61104 0.74581 1.00000
  Tl5 Tl 0.73064 0.29324 0.12030 1.00000
  Tl6 Tl 0.73073 0.27048 0.62382 1.00000
  Tl7 Tl 0.73035 0.86245 0.28730 1.00000
  Tl8 Tl 0.73014 0.90692 0.69830 1.00000
  Si1 Si 0.73016 0.87768 0.99658 1.00000
  Ag1 Ag 0.23025 0.99656 0.98993 1.00000
  Ag2 Ag 0.23033 0.00896 0.53738 1.00000
  Ag3 Ag 0.73208 0.56013 0.96356 1.00000
  Ag4 Ag 0.73151 0.50714 0.47913 1.00000
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