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Sr3Tl2In

Alexandria ALEX

Alex-ID: agm035992991 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Tl2In
Alex-ID
agm035992991
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
411.06
ų
Cell a
9.2406
Å
Cell b
9.2406
Å
Cell c
8.0241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tl2In
Sr
6.00 · 50.0%
Tl
4.00 · 33.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4259
eV/atom
Corrected total energy
-30.2522
eV
Raw total energy
-30.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
5.0442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Sr6Tl5In SrIn

Computed at

2024-12-06 07:12:55

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: agm035992991).

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 agm035992991
data_agm035992991
_cell_length_a     9.24057
_cell_length_b     9.24057
_cell_length_c     8.02414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13413
_cell_volume       411.06133
_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 0.83315 0.16685 0.75075 1.00000
  Sr2 Sr 0.50000 0.50000 0.24925 1.00000
  Sr3 Sr 0.16685 0.83315 0.24925 1.00000
  Sr4 Sr 0.83315 0.16685 0.24925 1.00000
  Sr5 Sr 0.16685 0.83315 0.75075 1.00000
  Sr6 Sr 0.50000 0.50000 0.75075 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.33331 0.66669 0.50000 1.00000
  Tl4 Tl 0.66669 0.33331 0.50000 1.00000
  In1 In 0.33300 0.66700 0.00000 1.00000
  In2 In 0.66700 0.33300 0.00000 1.00000
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