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Sr2Tl6Sn

Alexandria ALEX

Alex-ID: agm005693135 · Space group: Fm-3m (#225)

Basic Information

Formula
Sr2Tl6Sn
Alex-ID
agm005693135
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
303.04
ų
Cell a
7.5509
Å
Cell b
7.5510
Å
Cell c
7.5402
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl6Sn
Sr
2.00 · 22.2%
Tl
6.00 · 66.7%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-23.0894
eV
Raw total energy
-23.0894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1193
eV
DOS at Fermi level
3.2187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

SrTl5 Tl SrSn

Computed at

2023-07-09 14:59:20.707327

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: agm005693135).

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 agm005693135
data_agm005693135
_cell_length_a     7.55095
_cell_length_b     7.55095
_cell_length_c     7.54025
_cell_angle_alpha  59.84073
_cell_angle_beta   59.84073
_cell_angle_gamma  59.90279
_cell_volume       303.04385
_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 0.25001 0.25001 0.24947 1.00000
  Sr2 Sr 0.74999 0.74999 0.75053 1.00000
  Tl1 Tl 0.21541 0.21541 0.78343 1.00000
  Tl2 Tl 0.21543 0.78445 0.21554 1.00000
  Tl3 Tl 0.78457 0.21555 0.78446 1.00000
  Tl4 Tl 0.78445 0.21543 0.21554 1.00000
  Tl5 Tl 0.21555 0.78457 0.78446 1.00000
  Tl6 Tl 0.78459 0.78459 0.21657 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
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