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BaSi

Alexandria ALEX

Alex-ID: agm004455437 · Space group: I-43m (#217)

Basic Information

Formula
BaSi
Alex-ID
agm004455437
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
875.58
ų
Cell a
9.5668
Å
Cell b
9.5668
Å
Cell c
9.5668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSi
Ba
8.00 · 50.0%
Si
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3743
eV/atom
Formation energy
-0.0491
eV/atom
Corrected total energy
-59.5519
eV
Raw total energy
-59.5519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8211
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

BaSi

Computed at

2022-05-30 12:34:44.115146

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: agm004455437).

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 agm004455437
data_agm004455437
_cell_length_a     9.56677
_cell_length_b     9.56677
_cell_length_c     9.56677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       875.58034
_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 0.28866 0.28866 0.28866 1.00000
  Ba2 Ba 0.28866 0.71134 0.71134 1.00000
  Ba3 Ba 0.71134 0.28866 0.71134 1.00000
  Ba4 Ba 0.71134 0.71134 0.28866 1.00000
  Ba5 Ba 0.78866 0.78866 0.78866 1.00000
  Ba6 Ba 0.78866 0.21134 0.21134 1.00000
  Ba7 Ba 0.21134 0.78866 0.21134 1.00000
  Ba8 Ba 0.21134 0.21134 0.78866 1.00000
  Si1 Si 0.08923 0.08923 0.08923 1.00000
  Si2 Si 0.08923 0.91077 0.91077 1.00000
  Si3 Si 0.91077 0.08923 0.91077 1.00000
  Si4 Si 0.91077 0.91077 0.08923 1.00000
  Si5 Si 0.58923 0.58923 0.58923 1.00000
  Si6 Si 0.58923 0.41077 0.41077 1.00000
  Si7 Si 0.41077 0.58923 0.41077 1.00000
  Si8 Si 0.41077 0.41077 0.58923 1.00000
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