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BaAl3

Alexandria ALEX

Alex-ID: agm005491831 · Space group: Pm-3n (#223)

Basic Information

Formula
BaAl3
Alex-ID
agm005491831
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
214.01
ų
Cell a
5.9815
Å
Cell b
5.9815
Å
Cell c
5.9815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3
Ba
2.00 · 25.0%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5677
eV/atom
Formation energy
0.3306
eV/atom
Corrected total energy
-23.6740
eV
Raw total energy
-23.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

BaAl4 BaAl2

Computed at

2023-03-18 07:47:49.905580

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: agm005491831).

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 agm005491831
data_agm005491831
_cell_length_a     5.98154
_cell_length_b     5.98154
_cell_length_c     5.98154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.01208
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.75000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.75000 0.50000 1.00000
  Al4 Al 0.00000 0.25000 0.50000 1.00000
  Al5 Al 0.50000 0.00000 0.25000 1.00000
  Al6 Al 0.50000 0.00000 0.75000 1.00000
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