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Ba6SnTe3I2

Alexandria ALEX

Alex-ID: agm004635408 · Space group: C2/m (#12)

Basic Information

Formula
Ba6SnTe3I2
Alex-ID
agm004635408
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
549.22
ų
Cell a
8.7739
Å
Cell b
8.7739
Å
Cell c
8.7241
Å
α angle
99.62
°
β angle
99.62
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6SnTe3I2
Ba
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
3.00 · 25.0%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5004
eV/atom
Corrected total energy
-46.0691
eV
Raw total energy
-46.0691
eV

Electronic Structure

Indirect band gap
0.3487
eV
Direct band gap
0.4092
eV
DOS at Fermi level
-0.1559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba3SnI2 BaTe

Computed at

2022-06-29 20:35:40.664333

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: agm004635408).

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 agm004635408
data_agm004635408
_cell_length_a     8.77394
_cell_length_b     8.77394
_cell_length_c     8.72412
_cell_angle_alpha  99.62489
_cell_angle_beta   99.62489
_cell_angle_gamma  119.83572
_cell_volume       549.21622
_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 0.91443 0.60109 0.74321 1.00000
  Ba2 Ba 0.77460 0.77460 0.25844 1.00000
  Ba3 Ba 0.08557 0.39891 0.25679 1.00000
  Ba4 Ba 0.60109 0.91443 0.74321 1.00000
  Ba5 Ba 0.22540 0.22540 0.74156 1.00000
  Ba6 Ba 0.39891 0.08557 0.25679 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17395 0.82605 0.50000 1.00000
  Te2 Te 0.82605 0.17395 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  I1 I 0.33464 0.66536 0.00000 1.00000
  I2 I 0.66536 0.33464 0.00000 1.00000
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