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TlAg5

Alexandria ALEX

Alex-ID: agm005462291 · Space group: P6/mmm (#191)

Basic Information

Formula
TlAg5
Alex-ID
agm005462291
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
129.78
ų
Cell a
5.6142
Å
Cell b
5.6142
Å
Cell c
4.7543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg5
Tl
1.00 · 16.7%
Ag
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
0.1194
eV/atom
Corrected total energy
-15.9061
eV
Raw total energy
-15.9061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1713
eV
DOS at Fermi level
1.9944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Ag Tl

Computed at

2023-03-17 22:21:15.791341

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: agm005462291).

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 agm005462291
data_agm005462291
_cell_length_a     5.61417
_cell_length_b     5.61417
_cell_length_c     4.75434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.77536
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.00000 1.00000
  Ag2 Ag 0.66667 0.33333 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
  Ag4 Ag 0.00000 0.50000 0.50000 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
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