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Sr(Tl5In)2

Alexandria ALEX

Alex-ID: agm003386451 · Space group: Fmmm (#69)

Basic Information

Formula
Sr(Tl5In)2
Alex-ID
agm003386451
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
412.30
ų
Cell a
6.3041
Å
Cell b
8.6293
Å
Cell c
8.7305
Å
α angle
82.42
°
β angle
68.84
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Tl5In)2
Sr
1.00 · 7.7%
Tl
10.00 · 76.9%
In
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.0308
eV/atom
Corrected total energy
-31.2915
eV
Raw total energy
-31.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
6.4563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

SrIn2 Tl

Computed at

2022-02-16 14:41:36.545968

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: agm003386451).

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 agm003386451
data_agm003386451
_cell_length_a     6.30415
_cell_length_b     8.62927
_cell_length_c     8.73052
_cell_angle_alpha  82.42177
_cell_angle_beta   68.83587
_cell_angle_gamma  68.57538
_cell_volume       412.30179
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.35497 0.64073 0.64933 1.00000
  Tl2 Tl 0.64503 0.35927 0.35067 1.00000
  Tl3 Tl 0.99570 0.35927 0.64933 1.00000
  Tl4 Tl 0.00430 0.64073 0.35067 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.50000 0.00000 0.50000 1.00000
  Tl7 Tl 0.29130 0.21184 0.20555 1.00000
  Tl8 Tl 0.70870 0.78816 0.79445 1.00000
  Tl9 Tl 0.50314 0.78816 0.20555 1.00000
  Tl10 Tl 0.49686 0.21184 0.79445 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
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