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Ba2AlSi3

Alexandria ALEX

Alex-ID: agm041287622 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2AlSi3
Alex-ID
agm041287622
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
316.69
ų
Cell a
8.9348
Å
Cell b
8.4208
Å
Cell c
6.6575
Å
α angle
71.59
°
β angle
63.41
°
γ angle
44.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlSi3
Ba
4.00 · 33.3%
Al
2.00 · 16.7%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-52.1272
eV
Raw total energy
-52.1272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
5.1649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1832_spg69

Decomposition

BaAlSi Ba3Si5 Ba(AlSi)2

Computed at

2025-04-13 12:37:44

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: agm041287622).

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 agm041287622
data_agm041287622
_cell_length_a     8.93478
_cell_length_b     8.42084
_cell_length_c     6.65752
_cell_angle_alpha  71.59403
_cell_angle_beta   63.41415
_cell_angle_gamma  44.99183
_cell_volume       316.69432
_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 0.75000 0.75000 0.75000 1.00000
  Ba2 Ba 0.75383 0.24617 0.75383 1.00000
  Ba3 Ba 0.25000 0.25000 0.25000 1.00000
  Ba4 Ba 0.24617 0.75383 0.24617 1.00000
  Al1 Al 0.33377 0.33377 0.66623 1.00000
  Al2 Al 0.66623 0.66623 0.33377 1.00000
  Si1 Si 0.16437 0.67197 0.83563 1.00000
  Si2 Si 0.32803 0.83563 0.67197 1.00000
  Si3 Si 0.83563 0.32803 0.16437 1.00000
  Si4 Si 0.67197 0.16437 0.32803 1.00000
  Si5 Si 0.83576 0.83576 0.16424 1.00000
  Si6 Si 0.16424 0.16424 0.83576 1.00000
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