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Sr2AlTl6

Alexandria ALEX

Alex-ID: agm005809996 · Space group: Fm-3m (#225)

Basic Information

Formula
Sr2AlTl6
Alex-ID
agm005809996
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
279.31
ų
Cell a
7.3320
Å
Cell b
7.3320
Å
Cell c
7.3317
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlTl6
Sr
2.00 · 22.2%
Al
1.00 · 11.1%
Tl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-22.7604
eV
Raw total energy
-22.7603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

SrTl5 SrTl2 SrAl4

Computed at

2023-07-12 08:07:23.523409

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: agm005809996).

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 agm005809996
data_agm005809996
_cell_length_a     7.33200
_cell_length_b     7.33200
_cell_length_c     7.33167
_cell_angle_alpha  60.09938
_cell_angle_beta   60.09938
_cell_angle_gamma  60.09438
_cell_volume       279.31411
_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
  Sr1 Sr 0.25070 0.25070 0.25069 1.00000
  Sr2 Sr 0.74930 0.74930 0.74931 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.22289 0.22289 0.77832 1.00000
  Tl2 Tl 0.22268 0.77773 0.22310 1.00000
  Tl3 Tl 0.77732 0.22227 0.77690 1.00000
  Tl4 Tl 0.77773 0.22268 0.22310 1.00000
  Tl5 Tl 0.22227 0.77732 0.77690 1.00000
  Tl6 Tl 0.77711 0.77711 0.22168 1.00000
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