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SiSe3Br

Alexandria ALEX

Alex-ID: agm003716633 · Space group: Cmcm (#63)

Basic Information

Formula
SiSe3Br
Alex-ID
agm003716633
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.16
ų
Cell a
6.4062
Å
Cell b
5.4726
Å
Cell c
8.3297
Å
α angle
109.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSe3Br
Si
2.00 · 20.0%
Se
6.00 · 60.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2813
eV/atom
Formation energy
-0.1224
eV/atom
Corrected total energy
-36.3597
eV
Raw total energy
-36.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
2.1512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7072_spg63

Decomposition

SiBr4 SiSe2 Se

Computed at

2022-04-17 22:48:29.370524

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: agm003716633).

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 agm003716633
data_agm003716633
_cell_length_a     6.40621
_cell_length_b     5.47258
_cell_length_c     8.32968
_cell_angle_alpha  109.56836
_cell_angle_beta   89.99878
_cell_angle_gamma  89.99997
_cell_volume       275.15927
_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 1.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.66636 0.84239 1.00000
  Se2 Se 0.25001 0.87450 0.75369 1.00000
  Se3 Se 0.25000 0.33365 0.15762 1.00000
  Se4 Se 0.74999 0.12550 0.24632 1.00000
  Se5 Se 0.25000 0.82684 0.15748 1.00000
  Se6 Se 0.75000 0.17316 0.84252 1.00000
  Br1 Br 0.74999 0.64796 0.29035 1.00000
  Br2 Br 0.25001 0.35204 0.70966 1.00000
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