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Sr2Tl6In

Alexandria ALEX

Alex-ID: agm005693586 · Space group: Fm-3m (#225)

Basic Information

Formula
Sr2Tl6In
Alex-ID
agm005693586
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
297.61
ų
Cell a
7.4968
Å
Cell b
7.4968
Å
Cell c
7.4953
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl6In
Sr
2.00 · 22.2%
Tl
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-21.9172
eV
Raw total energy
-21.9172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

SrTl5 SrTl2 SrIn2

Computed at

2023-07-09 14:55:27.345552

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: agm005693586).

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 agm005693586
data_agm005693586
_cell_length_a     7.49676
_cell_length_b     7.49676
_cell_length_c     7.49530
_cell_angle_alpha  59.95745
_cell_angle_beta   59.95746
_cell_angle_gamma  59.97260
_cell_volume       297.61264
_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 0.24995 0.24995 0.24965 1.00000
  Sr2 Sr 0.75005 0.75005 0.75035 1.00000
  Tl1 Tl 0.21585 0.21585 0.78349 1.00000
  Tl2 Tl 0.21602 0.78413 0.21580 1.00000
  Tl3 Tl 0.78398 0.21587 0.78420 1.00000
  Tl4 Tl 0.78413 0.21602 0.21580 1.00000
  Tl5 Tl 0.21587 0.78398 0.78420 1.00000
  Tl6 Tl 0.78415 0.78415 0.21651 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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