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Si2BC2

Alexandria ALEX

Alex-ID: agm002087151 · Space group: Cm (#8)

Basic Information

Formula
Si2BC2
Alex-ID
agm002087151
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.32
ų
Cell a
7.1888
Å
Cell b
2.7747
Å
Cell c
7.2582
Å
α angle
90.00
°
β angle
119.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2BC2
Si
4.00 · 40.0%
B
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7177
eV/atom
Formation energy
0.5451
eV/atom
Corrected total energy
-66.4919
eV
Raw total energy
-66.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_652_spg8

Decomposition

SiB3 B4C SiC

Computed at

2021-09-26 06:28:28

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: agm002087151).

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 agm002087151
data_agm002087151
_cell_length_a     7.18883
_cell_length_b     2.77469
_cell_length_c     7.25823
_cell_angle_alpha  90.00000
_cell_angle_beta   119.24857
_cell_angle_gamma  90.00000
_cell_volume       126.32019
_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 0.13621 0.00000 0.14255 1.00000
  Si2 Si 0.13621 0.50000 0.64255 1.00000
  Si3 Si 0.51226 0.00000 0.28265 1.00000
  Si4 Si 0.51226 0.50000 0.78265 1.00000
  B1 B 0.85551 0.00000 0.41143 1.00000
  B2 B 0.85551 0.50000 0.91143 1.00000
  C1 C 0.98020 0.00000 0.67397 1.00000
  C2 C 0.98020 0.50000 0.17397 1.00000
  C3 C 0.93070 0.00000 0.84483 1.00000
  C4 C 0.93070 0.50000 0.34483 1.00000
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