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Sr3Tl8In3

Alexandria ALEX

Alex-ID: agm005684552 · Space group: Immm (#71)

Basic Information

Formula
Sr3Tl8In3
Alex-ID
agm005684552
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
441.28
ų
Cell a
4.9907
Å
Cell b
9.8142
Å
Cell c
9.8142
Å
α angle
75.88
°
β angle
75.27
°
γ angle
75.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl8In3
Sr
3.00 · 21.4%
Tl
8.00 · 57.1%
In
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-35.2343
eV
Raw total energy
-35.2343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SrTl5 SrIn2 Tl

Computed at

2023-06-29 11:28:00.733058

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: agm005684552).

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 agm005684552
data_agm005684552
_cell_length_a     4.99068
_cell_length_b     9.81420
_cell_length_c     9.81420
_cell_angle_alpha  75.88163
_cell_angle_beta   75.27037
_cell_angle_gamma  75.27038
_cell_volume       441.28262
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.79257 0.20743 0.20743 1.00000
  Sr3 Sr 0.20743 0.79257 0.79257 1.00000
  Tl1 Tl 0.65536 0.05276 0.63651 1.00000
  Tl2 Tl 0.34464 0.94724 0.36349 1.00000
  Tl3 Tl 0.65536 0.63651 0.05276 1.00000
  Tl4 Tl 0.34464 0.36349 0.94724 1.00000
  Tl5 Tl 0.86808 0.76337 0.50047 1.00000
  Tl6 Tl 0.13192 0.23663 0.49953 1.00000
  Tl7 Tl 0.86808 0.50047 0.76337 1.00000
  Tl8 Tl 0.13192 0.49953 0.23663 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.83762 0.16238 1.00000
  In3 In 1.00000 0.16238 0.83762 1.00000
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