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Ba2LiAl5

Alexandria ALEX

Alex-ID: agm005994374 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2LiAl5
Alex-ID
agm005994374
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
417.80
ų
Cell a
4.6878
Å
Cell b
9.2849
Å
Cell c
9.9203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiAl5
Ba
4.00 · 25.0%
Li
2.00 · 12.5%
Al
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-51.5443
eV
Raw total energy
-51.5443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
7.1977
Total magnetisation
0.5562
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Li3Al2 BaAl4 BaAl2

Computed at

2023-08-28 09:03:43

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: agm005994374).

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 agm005994374
data_agm005994374
_cell_length_a     4.68780
_cell_length_b     9.28491
_cell_length_c     9.92028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  104.62204
_cell_volume       417.80294
_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 0.80421 0.60842 0.75000 1.00000
  Ba2 Ba 0.19579 0.39158 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.44740 0.89480 0.75000 1.00000
  Li2 Li 0.55260 0.10520 0.25000 1.00000
  Al1 Al 0.19036 0.38072 0.88753 1.00000
  Al2 Al 0.80964 0.61928 0.11247 1.00000
  Al3 Al 0.19036 0.38072 0.61247 1.00000
  Al4 Al 0.80964 0.61928 0.38753 1.00000
  Al5 Al 0.34595 0.69190 0.98774 1.00000
  Al6 Al 0.65405 0.30810 0.01226 1.00000
  Al7 Al 0.34595 0.69190 0.51226 1.00000
  Al8 Al 0.65405 0.30810 0.48774 1.00000
  Al9 Al 0.60924 0.21848 0.75000 1.00000
  Al10 Al 0.39076 0.78152 0.25000 1.00000
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