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BaAl

Alexandria ALEX

Alex-ID: agm004469080 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
BaAl
Alex-ID
agm004469080
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
336.98
ų
Cell a
6.9622
Å
Cell b
6.9622
Å
Cell c
6.9520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl
Ba
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3372
eV/atom
Formation energy
0.1355
eV/atom
Corrected total energy
-21.5892
eV
Raw total energy
-21.5892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8571
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2133_spg14

Decomposition

Ba4Al5 Ba

Computed at

2022-05-29 10:43:20.231804

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: agm004469080).

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 agm004469080
data_agm004469080
_cell_length_a     6.96223
_cell_length_b     6.96223
_cell_length_c     6.95196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.97990
_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 0.18066 0.18066 0.00000 1.00000
  Ba2 Ba 0.68066 0.31934 0.50000 1.00000
  Ba3 Ba 0.31934 0.68066 0.50000 1.00000
  Ba4 Ba 0.81934 0.81934 0.00000 1.00000
  Al1 Al 0.36976 0.63024 0.00000 1.00000
  Al2 Al 0.86976 0.86976 0.50000 1.00000
  Al3 Al 0.13024 0.13024 0.50000 1.00000
  Al4 Al 0.63024 0.36976 0.00000 1.00000
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