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HEAS Data Platform · Materials Science Database

BaTl11Sn

Alexandria ALEX

Alex-ID: agm005697726 · Space group: C2/m (#12)

Basic Information

Formula
BaTl11Sn
Alex-ID
agm005697726
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.59
ų
Cell a
6.5039
Å
Cell b
8.6341
Å
Cell c
8.6990
Å
α angle
82.25
°
β angle
68.05
°
γ angle
68.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl11Sn
Ba
1.00 · 7.7%
Tl
11.00 · 84.6%
Sn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-32.7660
eV
Raw total energy
-32.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Ba3Tl11 Ba3Sn5 Tl

Computed at

2023-06-29 15:53:55.888060

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: agm005697726).

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 agm005697726
data_agm005697726
_cell_length_a     6.50394
_cell_length_b     8.63407
_cell_length_c     8.69905
_cell_angle_alpha  82.25122
_cell_angle_beta   68.04794
_cell_angle_gamma  68.85858
_cell_volume       422.58593
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.28946 0.21361 0.21005 1.00000
  Tl2 Tl 0.71054 0.78639 0.78995 1.00000
  Tl3 Tl 0.50049 0.78639 0.21005 1.00000
  Tl4 Tl 0.49951 0.21361 0.78995 1.00000
  Tl5 Tl 0.36275 0.63968 0.64604 1.00000
  Tl6 Tl 0.63725 0.36032 0.35396 1.00000
  Tl7 Tl 0.99121 0.36032 0.64604 1.00000
  Tl8 Tl 0.00879 0.63968 0.35396 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Tl11 Tl 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
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