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Sr6Al2Tl

Alexandria ALEX

Alex-ID: agm005704802 · Space group: Immm (#71)

Basic Information

Formula
Sr6Al2Tl
Alex-ID
agm005704802
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
712.26
ų
Cell a
9.7550
Å
Cell b
9.7550
Å
Cell c
9.7550
Å
α angle
110.85
°
β angle
111.90
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Al2Tl
Sr
12.00 · 66.7%
Al
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-42.5826
eV
Raw total energy
-42.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
24.2690
Total magnetisation
2.2540
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Sr7Al10 Sr8Tl3 Sr

Computed at

2023-07-14 09:39:23.611289

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: agm005704802).

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 agm005704802
data_agm005704802
_cell_length_a     9.75498
_cell_length_b     9.75498
_cell_length_c     9.75498
_cell_angle_alpha  110.85068
_cell_angle_beta   111.89618
_cell_angle_gamma  105.73214
_cell_volume       712.26367
_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 0.18027 0.73165 0.91192 1.00000
  Sr2 Sr 0.81973 0.26835 0.08808 1.00000
  Sr3 Sr 0.18027 0.26835 0.44862 1.00000
  Sr4 Sr 0.81973 0.73165 0.55138 1.00000
  Sr5 Sr 0.95241 0.75211 0.20030 1.00000
  Sr6 Sr 0.04759 0.24789 0.79970 1.00000
  Sr7 Sr 0.55182 0.75211 0.79970 1.00000
  Sr8 Sr 0.44818 0.24789 0.20030 1.00000
  Sr9 Sr 0.67250 0.37739 0.70490 1.00000
  Sr10 Sr 0.32750 0.62261 0.29510 1.00000
  Sr11 Sr 0.67250 0.96760 0.29510 1.00000
  Sr12 Sr 0.32750 0.03240 0.70490 1.00000
  Al1 Al 0.88975 0.38975 0.50000 1.00000
  Al2 Al 0.11025 0.61025 0.50000 1.00000
  Al3 Al 0.36484 0.00000 0.36484 1.00000
  Al4 Al 0.63516 0.00000 0.63516 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
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