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SiBH

Alexandria ALEX

Alex-ID: agm007359735 · Space group: P-1 (#2)

Basic Information

Formula
SiBH
Alex-ID
agm007359735
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
74.58
ų
Cell a
2.5831
Å
Cell b
3.3159
Å
Cell c
8.9133
Å
α angle
99.98
°
β angle
95.63
°
γ angle
93.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiBH
Si
2.00 · 33.3%
B
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4378
eV/atom
Formation energy
0.3288
eV/atom
Corrected total energy
-28.7075
eV
Raw total energy
-28.7075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
0.8161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7031_spg51

Decomposition

B9H11 SiB3 Si

Computed at

2024-02-08 05:02:58

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: agm007359735).

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 agm007359735
data_agm007359735
_cell_length_a     2.58311
_cell_length_b     3.31585
_cell_length_c     8.91331
_cell_angle_alpha  99.97550
_cell_angle_beta   95.62755
_cell_angle_gamma  93.63069
_cell_volume       74.57624
_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 0.82674 0.59945 0.70568 1.00000
  Si2 Si 0.17326 0.40055 0.29432 1.00000
  B1 B 0.77680 0.03438 0.57124 1.00000
  B2 B 0.22320 0.96562 0.42876 1.00000
  H1 H 0.10660 0.31718 0.12256 1.00000
  H2 H 0.89340 0.68282 0.87744 1.00000
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