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Al3Tl5

Alexandria ALEX

Alex-ID: agm005491838 · Space group: Cmmm (#65)

Basic Information

Formula
Al3Tl5
Alex-ID
agm005491838
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
214.03
ų
Cell a
7.0909
Å
Cell b
7.0909
Å
Cell c
4.2573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Tl5
Al
3.00 · 37.5%
Tl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
0.2300
eV/atom
Corrected total energy
-21.2280
eV
Raw total energy
-21.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
3.0876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Tl Al

Computed at

2023-03-18 08:01:24.247627

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: agm005491838).

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 agm005491838
data_agm005491838
_cell_length_a     7.09089
_cell_length_b     7.09089
_cell_length_c     4.25726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.89072
_cell_volume       214.03203
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.68760 0.31240 0.50000 1.00000
  Al3 Al 0.31240 0.68760 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.24932 0.24932 0.50000 1.00000
  Tl5 Tl 0.75068 0.75068 0.50000 1.00000
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