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Sr3Li2Tl9

Alexandria ALEX

Alex-ID: agm005605909 · Space group: Immm (#71)

Basic Information

Formula
Sr3Li2Tl9
Alex-ID
agm005605909
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
413.15
ų
Cell a
5.0587
Å
Cell b
9.5260
Å
Cell c
9.5260
Å
α angle
72.38
°
β angle
74.60
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li2Tl9
Sr
3.00 · 21.4%
Li
2.00 · 14.3%
Tl
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-33.7995
eV
Raw total energy
-33.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

SrTl5 LiTl SrTl2

Computed at

2023-06-14 06:51:51.437155

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: agm005605909).

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 agm005605909
data_agm005605909
_cell_length_a     5.05869
_cell_length_b     9.52599
_cell_length_c     9.52599
_cell_angle_alpha  72.37553
_cell_angle_beta   74.60212
_cell_angle_gamma  74.60212
_cell_volume       413.14684
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.71074 0.28926 0.28926 1.00000
  Sr3 Sr 0.28926 0.71074 0.71074 1.00000
  Li1 Li 0.50000 0.33314 0.66686 1.00000
  Li2 Li 0.50000 0.66686 0.33314 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.63631 0.00077 0.72662 1.00000
  Tl3 Tl 0.36369 0.99923 0.27338 1.00000
  Tl4 Tl 0.63631 0.72662 0.00077 1.00000
  Tl5 Tl 0.36369 0.27338 0.99923 1.00000
  Tl6 Tl 0.85310 0.85652 0.43727 1.00000
  Tl7 Tl 0.14690 0.14348 0.56273 1.00000
  Tl8 Tl 0.85310 0.43727 0.85652 1.00000
  Tl9 Tl 0.14690 0.56273 0.14348 1.00000
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