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Sr3(TlSn)2

Alexandria ALEX

Alex-ID: agm009980286 · Space group: Immm (#71)

Basic Information

Formula
Sr3(TlSn)2
Alex-ID
agm009980286
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.16
ų
Cell a
11.1635
Å
Cell b
11.1635
Å
Cell c
11.1635
Å
α angle
154.35
°
β angle
155.74
°
γ angle
35.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(TlSn)2
Sr
3.00 · 42.9%
Tl
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.4626
eV/atom
Corrected total energy
-21.0452
eV
Raw total energy
-21.0452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
1.8863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

SrTl2 SrSn

Computed at

2024-03-08 04:27:52.940716

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: agm009980286).

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 agm009980286
data_agm009980286
_cell_length_a     11.16348
_cell_length_b     11.16348
_cell_length_c     11.16348
_cell_angle_alpha  154.34725
_cell_angle_beta   155.74077
_cell_angle_gamma  35.59710
_cell_volume       247.16172
_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 0.18486 0.18486 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.81514 0.81514 0.00000 1.00000
  Tl1 Tl 0.06830 0.56830 0.50000 1.00000
  Tl2 Tl 0.93170 0.43170 0.50000 1.00000
  Sn1 Sn 0.65230 0.65230 0.00000 1.00000
  Sn2 Sn 0.34770 0.34770 0.00000 1.00000
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