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Ba2Si2I

Alexandria ALEX

Alex-ID: agm044355952 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Si2I
Alex-ID
agm044355952
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.86
ų
Cell a
4.3727
Å
Cell b
4.3727
Å
Cell c
10.0932
Å
α angle
77.97
°
β angle
102.03
°
γ angle
118.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Si2I
Ba
2.00 · 40.0%
Si
2.00 · 40.0%
I
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.8154
eV/atom
Corrected total energy
-20.3185
eV
Raw total energy
-20.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_388_spg12

Decomposition

Ba4SiI4 Ba3Si5 BaI2

Computed at

2025-04-14 12:59:15

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: agm044355952).

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 agm044355952
data_agm044355952
_cell_length_a     4.37271
_cell_length_b     4.37271
_cell_length_c     10.09318
_cell_angle_alpha  77.97226
_cell_angle_beta   102.02774
_cell_angle_gamma  118.94550
_cell_volume       163.86350
_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 0.57604 0.42396 0.73296 1.00000
  Ba2 Ba 0.42396 0.57604 0.26704 1.00000
  Si1 Si 0.83234 0.16766 0.49786 1.00000
  Si2 Si 0.16766 0.83234 0.50214 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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