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Ba4Al

Alexandria ALEX

Alex-ID: agm005415030 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Al
Alex-ID
agm005415030
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
266.36
ų
Cell a
11.7744
Å
Cell b
11.7744
Å
Cell c
11.7744
Å
α angle
156.16
°
β angle
156.16
°
γ angle
33.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Al
Ba
4.00 · 80.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4541
eV/atom
Formation energy
0.3734
eV/atom
Corrected total energy
-9.5696
eV
Raw total energy
-9.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.1610
Total magnetisation
0.3983
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Ba4Al5 Ba

Computed at

2023-03-17 09:47:06.554298

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: agm005415030).

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 agm005415030
data_agm005415030
_cell_length_a     11.77438
_cell_length_b     11.77438
_cell_length_c     11.77438
_cell_angle_alpha  156.16230
_cell_angle_beta   156.16230
_cell_angle_gamma  33.96408
_cell_volume       266.35579
_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 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Ba3 Ba 0.58154 0.58154 0.00000 1.00000
  Ba4 Ba 0.41846 0.41846 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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