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Ga(BSe3)2

Alexandria ALEX

Alex-ID: agm003499990 · Space group: C2/c (#15)

Basic Information

Formula
Ga(BSe3)2
Alex-ID
agm003499990
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
414.97
ų
Cell a
6.2433
Å
Cell b
8.4469
Å
Cell c
8.4469
Å
α angle
82.75
°
β angle
75.05
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(BSe3)2
Ga
2.00 · 11.1%
B
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.0698
eV/atom
Corrected total energy
-75.9124
eV
Raw total energy
-75.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
10.3140
Total magnetisation
0.0261
μB

Additional Information

Prototype ID

AB2C6_668_spg15

Decomposition

BSe2 Ga2Se3 Se

Computed at

2022-02-23 11:24:18.098353

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: agm003499990).

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 agm003499990
data_agm003499990
_cell_length_a     6.24328
_cell_length_b     8.44692
_cell_length_c     8.44692
_cell_angle_alpha  82.74522
_cell_angle_beta   75.05279
_cell_angle_gamma  75.05279
_cell_volume       414.97279
_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
  Ga1 Ga 0.25000 0.22580 0.77420 1.00000
  Ga2 Ga 0.75000 0.77420 0.22580 1.00000
  B1 B 0.11169 0.68648 0.82545 1.00000
  B2 B 0.38831 0.17455 0.31352 1.00000
  B3 B 0.88831 0.31352 0.17455 1.00000
  B4 B 0.61169 0.82545 0.68648 1.00000
  Se1 Se 0.33697 0.77199 0.62339 1.00000
  Se2 Se 0.16303 0.37661 0.22801 1.00000
  Se3 Se 0.66303 0.22801 0.37661 1.00000
  Se4 Se 0.83697 0.62339 0.77199 1.00000
  Se5 Se 0.84010 0.86055 0.46618 1.00000
  Se6 Se 0.65990 0.53382 0.13945 1.00000
  Se7 Se 0.15990 0.13945 0.53382 1.00000
  Se8 Se 0.34010 0.46618 0.86055 1.00000
  Se9 Se 0.08852 0.81533 0.01860 1.00000
  Se10 Se 0.41148 0.98140 0.18467 1.00000
  Se11 Se 0.91148 0.18467 0.98140 1.00000
  Se12 Se 0.58852 0.01860 0.81533 1.00000
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