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BaAl3

Alexandria ALEX

Alex-ID: agm005492005 · Space group: I4/mmm (#139)

Basic Information

Formula
BaAl3
Alex-ID
agm005492005
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.85
ų
Cell a
13.8681
Å
Cell b
13.8681
Å
Cell c
13.8681
Å
α angle
163.16
°
β angle
163.16
°
γ angle
23.91
°

Composition

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

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-26.3124
eV
Raw total energy
-26.3124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0467
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_992_spg139

Decomposition

BaAl4 BaAl2

Computed at

2023-03-18 07:56:21.662105

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: agm005492005).

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 agm005492005
data_agm005492005
_cell_length_a     13.86814
_cell_length_b     13.86814
_cell_length_c     13.86814
_cell_angle_alpha  163.15785
_cell_angle_beta   163.15785
_cell_angle_gamma  23.90576
_cell_volume       223.84901
_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 0.61547 0.61547 0.00000 1.00000
  Ba2 Ba 0.38453 0.38453 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.25000 0.75000 0.50000 1.00000
  Al5 Al 0.81574 0.81574 0.00000 1.00000
  Al6 Al 0.18426 0.18426 0.00000 1.00000
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