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Sr3Tl7In4

Alexandria ALEX

Alex-ID: agm010101967 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Tl7In4
Alex-ID
agm010101967
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.69
ų
Cell a
9.8924
Å
Cell b
9.8924
Å
Cell c
11.7571
Å
α angle
52.42
°
β angle
52.42
°
γ angle
29.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl7In4
Sr
3.00 · 21.4%
Tl
7.00 · 50.0%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-35.8592
eV
Raw total energy
-35.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_70_spg12

Decomposition

SrTl5 SrIn2 Tl

Computed at

2024-05-10 17:36:40.144515

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: agm010101967).

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 agm010101967
data_agm010101967
_cell_length_a     9.89238
_cell_length_b     9.89238
_cell_length_c     11.75713
_cell_angle_alpha  52.42096
_cell_angle_beta   52.42096
_cell_angle_gamma  29.34500
_cell_volume       437.68917
_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 0.30682 0.30682 0.19611 1.00000
  Sr2 Sr 0.69318 0.69318 0.80389 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33715 0.33715 0.78625 1.00000
  Tl2 Tl 0.50461 0.50461 0.18560 1.00000
  Tl3 Tl 0.84379 0.84379 0.37662 1.00000
  Tl4 Tl 0.66285 0.66285 0.21375 1.00000
  Tl5 Tl 0.15621 0.15621 0.62338 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Tl7 Tl 0.49539 0.49539 0.81440 1.00000
  In1 In 0.64734 0.64734 0.48081 1.00000
  In2 In 0.35266 0.35266 0.51919 1.00000
  In3 In 0.85451 0.85451 0.92038 1.00000
  In4 In 0.14549 0.14549 0.07962 1.00000
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