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Ba3Al

Alexandria ALEX

Alex-ID: agm002368024 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Al
Alex-ID
agm002368024
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.26
ų
Cell a
4.4271
Å
Cell b
8.3611
Å
Cell c
11.1015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al
Ba
6.00 · 75.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.0139
eV/atom
Corrected total energy
-19.1388
eV
Raw total energy
-19.1388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.0568
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB3_25_spg63

Decomposition

Ba4Al5 Ba

Computed at

2019-05-25 20:22:16

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: agm002368024).

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 agm002368024
data_agm002368024
_cell_length_a     4.42711
_cell_length_b     8.36107
_cell_length_c     11.10148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.35559
_cell_volume       396.25581
_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 0.43459 0.86893 0.75000 1.00000
  Ba2 Ba 0.56541 0.13107 0.25000 1.00000
  Ba3 Ba 0.14673 0.29313 0.93819 1.00000
  Ba4 Ba 0.85327 0.70687 0.06181 1.00000
  Ba5 Ba 0.85327 0.70687 0.43819 1.00000
  Ba6 Ba 0.14673 0.29313 0.56181 1.00000
  Al1 Al 0.76481 0.52954 0.75000 1.00000
  Al2 Al 0.23519 0.47046 0.25000 1.00000
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