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Sr3(TlIn)4

Alexandria ALEX

Alex-ID: agm005708463 · Space group: P-1 (#2)

Basic Information

Formula
Sr3(TlIn)4
Alex-ID
agm005708463
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
354.37
ų
Cell a
5.1445
Å
Cell b
4.5067
Å
Cell c
15.7232
Å
α angle
80.68
°
β angle
80.20
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(TlIn)4
Sr
3.00 · 27.3%
Tl
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-28.4393
eV
Raw total energy
-28.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
4.5041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

SrTl5 SrTl2 SrIn2

Computed at

2023-06-29 23:45:16.117023

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: agm005708463).

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 agm005708463
data_agm005708463
_cell_length_a     5.14453
_cell_length_b     4.50666
_cell_length_c     15.72324
_cell_angle_alpha  80.68291
_cell_angle_beta   80.20470
_cell_angle_gamma  89.81389
_cell_volume       354.37323
_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 0.64722 0.14400 0.70941 1.00000
  Sr2 Sr 0.35275 0.85604 0.29059 1.00000
  Sr3 Sr 0.99998 0.00000 0.00000 1.00000
  Tl1 Tl 0.09283 0.70025 0.81573 1.00000
  Tl2 Tl 0.25353 0.24719 0.48862 1.00000
  Tl3 Tl 0.74645 0.75286 0.51138 1.00000
  Tl4 Tl 0.90714 0.29977 0.18427 1.00000
  In1 In 0.54720 0.47483 0.90564 1.00000
  In2 In 0.45277 0.52517 0.09436 1.00000
  In3 In 0.81148 0.33483 0.37331 1.00000
  In4 In 0.18850 0.66521 0.62669 1.00000
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