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Ba5LiAl6

Alexandria ALEX

Alex-ID: agm006136200 · Space group: C2/m (#12)

Basic Information

Formula
Ba5LiAl6
Alex-ID
agm006136200
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.63
ų
Cell a
8.4786
Å
Cell b
7.0823
Å
Cell c
8.5474
Å
α angle
65.52
°
β angle
79.30
°
γ angle
63.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5LiAl6
Al
6.00 · 50.0%
Ba
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-34.6701
eV
Raw total energy
-34.6701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_127_spg12

Decomposition

Li2Al Ba4Al5 Ba

Computed at

2023-08-30 19:27:19.024328

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: agm006136200).

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 agm006136200
data_agm006136200
_cell_length_a     8.47858
_cell_length_b     7.08232
_cell_length_c     8.54739
_cell_angle_alpha  65.52495
_cell_angle_beta   79.30303
_cell_angle_gamma  63.38305
_cell_volume       417.62837
_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
  Al1 Al 0.68241 0.95374 1.00000 1.00000
  Al2 Al 0.82068 0.96211 0.27950 1.00000
  Al3 Al 0.17932 0.75839 0.27950 1.00000
  Al4 Al 0.17932 0.03789 0.72050 1.00000
  Al5 Al 0.82068 0.24161 0.72050 1.00000
  Al6 Al 0.31759 0.04626 0.00000 1.00000
  Ba1 Ba 0.50000 0.21281 0.57437 1.00000
  Ba2 Ba 1.00000 0.64538 0.70925 1.00000
  Ba3 Ba 0.00000 0.35462 0.29075 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.50000 0.78719 0.42563 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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