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BaAl3Si

Alexandria ALEX

Alex-ID: agm005806927 · Space group: I4mm (#107)

Basic Information

Formula
BaAl3Si
Alex-ID
agm005806927
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
113.47
ų
Cell a
4.5993
Å
Cell b
4.5995
Å
Cell c
6.2798
Å
α angle
68.43
°
β angle
68.43
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3Si
Ba
1.00 · 20.0%
Al
3.00 · 60.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-19.7493
eV
Raw total energy
-19.7493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

BaAl4 Ba(AlSi)2

Computed at

2023-07-02 17:55:55.698759

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: agm005806927).

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 agm005806927
data_agm005806927
_cell_length_a     4.59925
_cell_length_b     4.59953
_cell_length_c     6.27984
_cell_angle_alpha  68.43151
_cell_angle_beta   68.43352
_cell_angle_gamma  90.04791
_cell_volume       113.46641
_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 0.40428 0.20776 0.89681 1.00000
  Al1 Al 0.64873 0.95293 0.40704 1.00000
  Al2 Al 0.14939 0.45214 0.40706 1.00000
  Al3 Al 0.78100 0.58453 0.14434 1.00000
  Si1 Si 0.02437 0.82781 0.65588 1.00000
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