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Ba8Tl4Sn

Alexandria ALEX

Alex-ID: agm097286199 · Space group: P1 (#1)

Basic Information

Formula
Ba8Tl4Sn
Alex-ID
agm097286199
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
596.64
ų
Cell a
4.8933
Å
Cell b
11.0529
Å
Cell c
12.3205
Å
α angle
116.42
°
β angle
88.94
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Tl4Sn
Ba
8.00 · 61.5%
Tl
4.00 · 30.8%
Sn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.2949
eV/atom
Corrected total energy
-32.6831
eV
Raw total energy
-32.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
16.1231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Ba2Tl Ba2Sn BaTl

Computed at

2025-06-19 02:19:36

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: agm097286199).

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 agm097286199
data_agm097286199
_cell_length_a     4.89334
_cell_length_b     11.05295
_cell_length_c     12.32045
_cell_angle_alpha  116.42460
_cell_angle_beta   88.94189
_cell_angle_gamma  90.39808
_cell_volume       596.63822
_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 0.57929 0.19095 0.38974 1.00000
  Ba2 Ba 0.63394 0.18120 0.86203 1.00000
  Ba3 Ba 0.64825 0.63025 0.26044 1.00000
  Ba4 Ba 0.63222 0.68365 0.86303 1.00000
  Ba5 Ba 0.12663 0.30391 0.18216 1.00000
  Ba6 Ba 0.11009 0.34031 0.67262 1.00000
  Ba7 Ba 0.12329 0.87634 0.17922 1.00000
  Ba8 Ba 0.23195 0.79182 0.58776 1.00000
  Tl1 Tl 0.13400 0.95222 0.90295 1.00000
  Tl2 Tl 0.76814 0.98320 0.51117 1.00000
  Tl3 Tl 0.13135 0.50078 0.00069 1.00000
  Tl4 Tl 0.74880 0.52459 0.50955 1.00000
  Sn1 Sn 0.63205 0.04078 0.07864 1.00000
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