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Ba2S8I

Alexandria ALEX

Alex-ID: agm005990320 · Space group: P-1 (#2)

Basic Information

Formula
Ba2S8I
Alex-ID
agm005990320
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.97
ų
Cell a
6.3613
Å
Cell b
6.4046
Å
Cell c
11.0258
Å
α angle
103.60
°
β angle
118.90
°
γ angle
96.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2S8I
Ba
2.00 · 18.2%
S
8.00 · 72.7%
I
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.2109
eV/atom
Corrected total energy
-51.7352
eV
Raw total energy
-46.4276
eV

Electronic Structure

Indirect band gap
0.3659
eV
Direct band gap
0.6906
eV
DOS at Fermi level
-0.0361
Total magnetisation
0.9723
μB

Additional Information

Prototype ID

AB2C8_2218_spg2

Decomposition

BaS5 BaS18 BaI2

Computed at

2023-09-30 14:28:38

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: agm005990320).

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 agm005990320
data_agm005990320
_cell_length_a     6.36125
_cell_length_b     6.40459
_cell_length_c     11.02580
_cell_angle_alpha  103.59565
_cell_angle_beta   118.89738
_cell_angle_gamma  96.71067
_cell_volume       367.96852
_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 0.03449 0.41505 0.26398 1.00000
  Ba2 Ba 0.96551 0.58495 0.73602 1.00000
  S1 S 0.68582 0.85748 0.41026 1.00000
  S2 S 0.35733 0.47746 0.62515 1.00000
  S3 S 0.09666 0.97087 0.37630 1.00000
  S4 S 0.04840 0.35906 0.97627 1.00000
  S5 S 0.90334 0.02913 0.62370 1.00000
  S6 S 0.64267 0.52254 0.37485 1.00000
  S7 S 0.31418 0.14252 0.58974 1.00000
  S8 S 0.95160 0.64094 0.02373 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
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