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Ba3Si2

Alexandria ALEX

Alex-ID: agm005506063 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba3Si2
Alex-ID
agm005506063
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
368.86
ų
Cell a
10.6051
Å
Cell b
10.0172
Å
Cell c
6.4558
Å
α angle
76.79
°
β angle
66.86
°
γ angle
36.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Si2
Ba
6.00 · 60.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-0.1643
eV/atom
Corrected total energy
-34.8720
eV
Raw total energy
-34.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.0831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_594_spg43

Decomposition

Ba2Si BaSi

Computed at

2023-03-20 12:57:26.078161

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: agm005506063).

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 agm005506063
data_agm005506063
_cell_length_a     10.60510
_cell_length_b     10.01720
_cell_length_c     6.45584
_cell_angle_alpha  76.79118
_cell_angle_beta   66.86399
_cell_angle_gamma  36.34482
_cell_volume       368.85932
_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 0.82244 0.50055 0.13715 1.00000
  Ba2 Ba 0.13715 0.53985 0.82244 1.00000
  Ba3 Ba 0.74945 0.42756 0.71015 1.00000
  Ba4 Ba 0.71015 0.11285 0.74945 1.00000
  Ba5 Ba 0.14551 0.85449 0.14551 1.00000
  Ba6 Ba 0.39551 0.10449 0.39551 1.00000
  Si1 Si 0.30692 0.72215 0.58798 1.00000
  Si2 Si 0.58798 0.38295 0.30692 1.00000
  Si3 Si 0.52785 0.94308 0.86705 1.00000
  Si4 Si 0.86705 0.66202 0.52785 1.00000
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