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Ba3(Tl2Sn)2

Alexandria ALEX

Alex-ID: agm005656287 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Tl2Sn)2
Alex-ID
agm005656287
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.93
ų
Cell a
5.1065
Å
Cell b
7.0143
Å
Cell c
10.8549
Å
α angle
65.93
°
β angle
76.40
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Tl2Sn)2
Ba
3.00 · 33.3%
Tl
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.4402
eV/atom
Corrected total energy
-27.2004
eV
Raw total energy
-27.2004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
3.6736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

BaTl2 BaTlSn

Computed at

2023-06-28 21:01:07.370952

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: agm005656287).

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 agm005656287
data_agm005656287
_cell_length_a     5.10647
_cell_length_b     7.01434
_cell_length_c     10.85491
_cell_angle_alpha  65.93354
_cell_angle_beta   76.39573
_cell_angle_gamma  68.65383
_cell_volume       328.92879
_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
  Ba1 Ba 0.31784 0.71827 0.64604 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.68216 0.28173 0.35396 1.00000
  Tl1 Tl 0.24654 0.42107 0.08586 1.00000
  Tl2 Tl 0.75346 0.57893 0.91414 1.00000
  Tl3 Tl 0.00357 0.33819 0.65467 1.00000
  Tl4 Tl 0.99643 0.66181 0.34533 1.00000
  Sn1 Sn 0.38812 0.94507 0.27869 1.00000
  Sn2 Sn 0.61188 0.05493 0.72131 1.00000
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