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Si6B6HSe

Alexandria ALEX

Alex-ID: agm006242516 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Si6B6HSe
Alex-ID
agm006242516
Elements
4
Sites
14
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
193.09
ų
Cell a
5.7798
Å
Cell b
5.7798
Å
Cell c
5.7798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si6B6HSe
H
1.00 · 7.1%
Si
6.00 · 42.9%
B
6.00 · 42.9%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.8347
eV/atom
Formation energy
0.7430
eV/atom
Corrected total energy
-68.9316
eV
Raw total energy
-68.9316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7753
Total magnetisation
1.0404
μB

Additional Information

Prototype ID

ABC6D6_47_spg148

Decomposition

SiB3 B9H11 SiSe2 Si

Computed at

2023-12-21 01:03:02

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: agm006242516).

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 agm006242516
data_agm006242516
_cell_length_a     5.77985
_cell_length_b     5.77985
_cell_length_c     5.77985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.08548
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.24787 0.00000 0.50000 1.00000
  Si2 Si 0.75213 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.24787 1.00000
  Si4 Si 0.00000 0.50000 0.75213 1.00000
  Si5 Si 0.50000 0.24787 0.00000 1.00000
  Si6 Si 0.50000 0.75213 0.00000 1.00000
  B1 B 0.25478 0.50000 0.00000 1.00000
  B2 B 0.74522 0.50000 0.00000 1.00000
  B3 B 0.50000 0.00000 0.25478 1.00000
  B4 B 0.50000 0.00000 0.74522 1.00000
  B5 B 0.00000 0.25478 0.50000 1.00000
  B6 B 0.00000 0.74522 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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