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BaSi

Alexandria ALEX

Alex-ID: agm005440087 · Space group: Cm (#8)

Basic Information

Formula
BaSi
Alex-ID
agm005440087
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.01
ų
Cell a
6.2586
Å
Cell b
6.2586
Å
Cell c
10.3485
Å
α angle
63.05
°
β angle
63.05
°
γ angle
36.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSi
Ba
3.00 · 50.0%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.1999
eV/atom
Corrected total energy
-23.2365
eV
Raw total energy
-23.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0982
eV
DOS at Fermi level
2.5760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1600_spg8

Decomposition

BaSi

Computed at

2023-03-21 22:48:43.373561

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: agm005440087).

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 agm005440087
data_agm005440087
_cell_length_a     6.25857
_cell_length_b     6.25857
_cell_length_c     10.34846
_cell_angle_alpha  63.05082
_cell_angle_beta   63.05082
_cell_angle_gamma  36.94325
_cell_volume       214.01245
_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 0.96071 0.96071 0.02611 1.00000
  Ba2 Ba 0.70537 0.70537 0.62046 1.00000
  Ba3 Ba 0.56288 0.56288 0.38059 1.00000
  Si1 Si 0.32139 0.32139 0.30600 1.00000
  Si2 Si 0.95405 0.95405 0.69881 1.00000
  Si3 Si 0.32894 0.32894 0.80136 1.00000
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