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Sr(Tl3In)2

Alexandria ALEX

Alex-ID: agm005678014 · Space group: C2/c (#15)

Basic Information

Formula
Sr(Tl3In)2
Alex-ID
agm005678014
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
560.09
ų
Cell a
6.4801
Å
Cell b
9.5986
Å
Cell c
9.5986
Å
α angle
100.15
°
β angle
78.79
°
γ angle
78.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Tl3In)2
Sr
2.00 · 11.1%
Tl
12.00 · 66.7%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.0691
eV/atom
Corrected total energy
-44.0975
eV
Raw total energy
-44.0975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
7.2764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

SrIn2 Tl

Computed at

2023-07-09 16:31:07.931096

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: agm005678014).

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 agm005678014
data_agm005678014
_cell_length_a     6.48014
_cell_length_b     9.59857
_cell_length_c     9.59857
_cell_angle_alpha  100.14891
_cell_angle_beta   78.79225
_cell_angle_gamma  78.79225
_cell_volume       560.09134
_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 0.25000 0.10503 0.89497 1.00000
  Sr2 Sr 0.75000 0.89497 0.10503 1.00000
  Tl1 Tl 0.53089 0.62757 0.24931 1.00000
  Tl2 Tl 0.96911 0.75069 0.37243 1.00000
  Tl3 Tl 0.46911 0.37243 0.75069 1.00000
  Tl4 Tl 0.03089 0.24931 0.62757 1.00000
  Tl5 Tl 0.66954 0.09925 0.46243 1.00000
  Tl6 Tl 0.83046 0.53757 0.90075 1.00000
  Tl7 Tl 0.33046 0.90075 0.53757 1.00000
  Tl8 Tl 0.16954 0.46243 0.09925 1.00000
  Tl9 Tl 0.30931 0.74087 0.94526 1.00000
  Tl10 Tl 0.19069 0.05474 0.25913 1.00000
  Tl11 Tl 0.69069 0.25913 0.05474 1.00000
  Tl12 Tl 0.80931 0.94526 0.74087 1.00000
  In1 In 0.14781 0.62413 0.63793 1.00000
  In2 In 0.35219 0.36207 0.37587 1.00000
  In3 In 0.85219 0.37587 0.36207 1.00000
  In4 In 0.64781 0.63793 0.62413 1.00000
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