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Si2B

Alexandria ALEX

Alex-ID: agm002020003 · Space group: P1 (#1)

Basic Information

Formula
Si2B
Alex-ID
agm002020003
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.24
ų
Cell a
3.2581
Å
Cell b
5.0488
Å
Cell c
6.0134
Å
α angle
106.76
°
β angle
91.86
°
γ angle
106.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2B
Si
4.00 · 66.7%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
0.2547
eV/atom
Corrected total energy
-33.5184
eV
Raw total energy
-33.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5763
eV
DOS at Fermi level
1.4697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1047_spg1

Decomposition

SiB3 Si

Computed at

2021-09-28 10:37:47

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: agm002020003).

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 agm002020003
data_agm002020003
_cell_length_a     3.25810
_cell_length_b     5.04883
_cell_length_c     6.01343
_cell_angle_alpha  106.76029
_cell_angle_beta   91.85699
_cell_angle_gamma  106.24460
_cell_volume       90.24428
_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
  Si1 Si 0.65130 0.09116 0.64398 1.00000
  Si2 Si 0.42122 0.62006 0.10069 1.00000
  Si3 Si 0.84155 0.44861 0.43319 1.00000
  Si4 Si 0.68150 0.08462 0.04997 1.00000
  B1 B 0.44166 0.67991 0.44331 1.00000
  B2 B 0.21963 0.20976 0.87767 1.00000
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