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Ba2Tl12Sn

Alexandria ALEX

Alex-ID: agm005779284 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ba2Tl12Sn
Alex-ID
agm005779284
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,038.84
ų
Cell a
7.4688
Å
Cell b
7.4688
Å
Cell c
18.6229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl12Sn
Ba
4.00 · 13.3%
Tl
24.00 · 80.0%
Sn
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-75.3008
eV
Raw total energy
-75.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
18.1735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_87_spg125

Decomposition

Ba3Tl11 Ba3Sn5 Tl

Computed at

2023-07-18 03:05:19.594121

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: agm005779284).

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 agm005779284
data_agm005779284
_cell_length_a     7.46881
_cell_length_b     7.46880
_cell_length_c     18.62286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1038.83986
_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 0.50000 0.00000 0.24439 1.00000
  Ba2 Ba 0.00000 0.50000 0.24439 1.00000
  Ba3 Ba 0.00000 0.50000 0.75561 1.00000
  Ba4 Ba 0.50000 0.00000 0.75561 1.00000
  Tl1 Tl 0.50000 0.50000 0.81279 1.00000
  Tl2 Tl 0.00000 0.00000 0.81279 1.00000
  Tl3 Tl 0.75041 0.74959 0.90677 1.00000
  Tl4 Tl 0.25041 0.75041 0.90677 1.00000
  Tl5 Tl 0.00000 0.00000 0.34767 1.00000
  Tl6 Tl 0.24959 0.74959 0.09323 1.00000
  Tl7 Tl 0.83698 0.33698 0.56866 1.00000
  Tl8 Tl 0.50000 0.50000 0.34767 1.00000
  Tl9 Tl 0.24959 0.25041 0.90677 1.00000
  Tl10 Tl 0.74959 0.75041 0.09323 1.00000
  Tl11 Tl 0.33698 0.16302 0.56866 1.00000
  Tl12 Tl 0.66302 0.16302 0.43134 1.00000
  Tl13 Tl 0.00000 0.00000 0.65233 1.00000
  Tl14 Tl 0.16302 0.33698 0.43134 1.00000
  Tl15 Tl 0.25041 0.24959 0.09323 1.00000
  Tl16 Tl 0.83698 0.66302 0.43134 1.00000
  Tl17 Tl 0.66302 0.83698 0.56866 1.00000
  Tl18 Tl 0.00000 0.00000 0.18721 1.00000
  Tl19 Tl 0.16302 0.66302 0.56866 1.00000
  Tl20 Tl 0.50000 0.50000 0.65233 1.00000
  Tl21 Tl 0.74959 0.24959 0.90677 1.00000
  Tl22 Tl 0.50000 0.50000 0.18721 1.00000
  Tl23 Tl 0.33698 0.83698 0.43134 1.00000
  Tl24 Tl 0.75041 0.25041 0.09323 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
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