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Si2BI

Alexandria ALEX

Alex-ID: agm002019735 · Space group: P1 (#1)

Basic Information

Formula
Si2BI
Alex-ID
agm002019735
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.43
ų
Cell a
3.5513
Å
Cell b
4.1286
Å
Cell c
5.9915
Å
α angle
93.17
°
β angle
105.60
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2BI
I
1.00 · 25.0%
Si
2.00 · 50.0%
B
1.00 · 25.0%

Energy & Stability

Energy above hull
0.7253
eV/atom
Formation energy
0.5946
eV/atom
Corrected total energy
-16.6951
eV
Raw total energy
-16.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1819
eV
DOS at Fermi level
1.5947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3241_spg3

Decomposition

SiB3 Si SiI3

Computed at

2021-09-28 10:19:39

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: agm002019735).

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 agm002019735
data_agm002019735
_cell_length_a     3.55129
_cell_length_b     4.12861
_cell_length_c     5.99150
_cell_angle_alpha  93.16934
_cell_angle_beta   105.59694
_cell_angle_gamma  91.01831
_cell_volume       84.43393
_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
  I1 I 0.48628 0.83737 0.81548 1.00000
  Si1 Si 0.78489 0.11631 0.28621 1.00000
  Si2 Si 0.26588 0.50454 0.23266 1.00000
  B1 B 0.33852 0.93629 0.41608 1.00000
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