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HEAS Data Platform · Materials Science Database

Al2TlSi

Alexandria ALEX

Alex-ID: agm002788331 · Space group: I-42d (#122)

Basic Information

Formula
Al2TlSi
Alex-ID
agm002788331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.53
ų
Cell a
7.6826
Å
Cell b
7.6826
Å
Cell c
6.1451
Å
α angle
51.31
°
β angle
51.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2TlSi
Tl
2.00 · 25.0%
Si
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2858
eV/atom
Formation energy
0.2858
eV/atom
Corrected total energy
-28.2746
eV
Raw total energy
-28.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Al Tl Si

Computed at

2016-01-14 00:21:47

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: agm002788331).

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 agm002788331
data_agm002788331
_cell_length_a     7.68264
_cell_length_b     7.68264
_cell_length_c     6.14505
_cell_angle_alpha  51.30990
_cell_angle_beta   51.30990
_cell_angle_gamma  90.00000
_cell_volume       169.53262
_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
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.56806 0.12500 0.25000 1.00000
  Al2 Al 0.18194 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.43194 0.75000 1.00000
  Al4 Al 0.87500 0.81806 0.75000 1.00000
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