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BaSiSe3

Alexandria ALEX

Alex-ID: agm003720439 · Space group: C2/m (#12)

Basic Information

Formula
BaSiSe3
Alex-ID
agm003720439
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.00
ų
Cell a
5.5296
Å
Cell b
7.4732
Å
Cell c
7.4808
Å
α angle
78.61
°
β angle
86.32
°
γ angle
86.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiSe3
Ba
2.00 · 20.0%
Si
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.1213
eV/atom
Corrected total energy
-46.8483
eV
Raw total energy
-46.8483
eV

Electronic Structure

Indirect band gap
2.1681
eV
Direct band gap
2.3205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1901_spg12

Decomposition

Ba2SiSe4 SiSe2

Computed at

2022-04-17 22:47:00.688290

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: agm003720439).

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 agm003720439
data_agm003720439
_cell_length_a     5.52958
_cell_length_b     7.47322
_cell_length_c     7.48076
_cell_angle_alpha  78.60746
_cell_angle_beta   86.31879
_cell_angle_gamma  86.34502
_cell_volume       302.00495
_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
  Ba1 Ba 0.97878 0.13123 0.57061 1.00000
  Ba2 Ba 0.50584 0.77299 0.21167 1.00000
  Si1 Si 0.74218 0.61605 0.72774 1.00000
  Si2 Si 0.74254 0.28833 0.05448 1.00000
  Se1 Se 0.52866 0.34858 0.78740 1.00000
  Se2 Se 0.95609 0.55582 0.99478 1.00000
  Se3 Se 0.50434 0.28481 0.30954 1.00000
  Se4 Se 0.50359 0.87087 0.72545 1.00000
  Se5 Se 0.98101 0.03350 0.05673 1.00000
  Se6 Se 0.98036 0.61961 0.47264 1.00000
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