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Ba3(SI)2

Alexandria ALEX

Alex-ID: agm005559596 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SI)2
Alex-ID
agm005559596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.64
ų
Cell a
4.9742
Å
Cell b
8.5495
Å
Cell c
9.5225
Å
α angle
120.99
°
β angle
105.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SI)2
Ba
3.00 · 42.9%
S
2.00 · 28.6%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-2.0415
eV/atom
Corrected total energy
-31.4140
eV
Raw total energy
-30.0871
eV

Electronic Structure

Indirect band gap
2.6831
eV
Direct band gap
2.9753
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_258_spg12

Decomposition

BaS BaI2

Computed at

2023-06-09 22:45:07.478445

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: agm005559596).

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 agm005559596
data_agm005559596
_cell_length_a     4.97421
_cell_length_b     8.54948
_cell_length_c     9.52252
_cell_angle_alpha  120.99321
_cell_angle_beta   105.14016
_cell_angle_gamma  90.00000
_cell_volume       330.64035
_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 0.50000 0.00000 1.00000
  Ba2 Ba 0.70396 0.14217 0.40792 1.00000
  Ba3 Ba 0.29604 0.85783 0.59208 1.00000
  S1 S 0.14185 0.90578 0.28370 1.00000
  S2 S 0.85815 0.09422 0.71630 1.00000
  I1 I 0.36451 0.52658 0.72902 1.00000
  I2 I 0.63549 0.47342 0.27098 1.00000
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