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AlTl

Alexandria ALEX

Alex-ID: agm005484619 · Space group: C2/m (#12)

Basic Information

Formula
AlTl
Alex-ID
agm005484619
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.84
ų
Cell a
6.4062
Å
Cell b
6.4062
Å
Cell c
7.7347
Å
α angle
75.47
°
β angle
75.47
°
γ angle
28.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl
Al
3.00 · 50.0%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1948
eV/atom
Formation energy
0.1948
eV/atom
Corrected total energy
-17.1668
eV
Raw total energy
-17.1668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1305
eV
DOS at Fermi level
1.7936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Tl Al

Computed at

2023-03-18 05:27:00.700026

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: agm005484619).

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 agm005484619
data_agm005484619
_cell_length_a     6.40618
_cell_length_b     6.40618
_cell_length_c     7.73470
_cell_angle_alpha  75.47201
_cell_angle_beta   75.47201
_cell_angle_gamma  28.82863
_cell_volume       147.83680
_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 0.98427 0.98427 0.11528 1.00000
  Al2 Al 0.29551 0.29551 0.32708 1.00000
  Al3 Al 0.63869 0.63869 0.22458 1.00000
  Tl1 Tl 0.63852 0.63852 0.72140 1.00000
  Tl2 Tl 0.94703 0.94703 0.52480 1.00000
  Tl3 Tl 0.32931 0.32931 0.92018 1.00000
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