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Ba2LiAlIn2

Alexandria ALEX

Alex-ID: agm046516587 · Space group: Ibam (#72)

Basic Information

Formula
Ba2LiAlIn2
Alex-ID
agm046516587
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
392.19
ų
Cell a
9.3963
Å
Cell b
9.3963
Å
Cell c
9.3963
Å
α angle
135.92
°
β angle
136.48
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiAlIn2
Ba
4.00 · 33.3%
Li
2.00 · 16.7%
Al
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3333
eV/atom
Corrected total energy
-34.0875
eV
Raw total energy
-34.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
5.8159
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

Li3Al2 Ba3In5 Ba5Al5In BaIn

Computed at

2025-01-02 16:10:34

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: agm046516587).

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 agm046516587
data_agm046516587
_cell_length_a     9.39629
_cell_length_b     9.39629
_cell_length_c     9.39629
_cell_angle_alpha  135.91841
_cell_angle_beta   136.48173
_cell_angle_gamma  63.67229
_cell_volume       392.18580
_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 0.65987 0.40909 0.74922 1.00000
  Ba2 Ba 0.34013 0.59091 0.25078 1.00000
  Ba3 Ba 0.84013 0.08934 0.24922 1.00000
  Ba4 Ba 0.15987 0.91066 0.75078 1.00000
  Li1 Li 0.75000 0.50000 0.25000 1.00000
  Li2 Li 0.25000 0.50000 0.75000 1.00000
  Al1 Al 0.75000 0.00000 0.75000 1.00000
  Al2 Al 0.25000 0.00000 0.25000 1.00000
  In1 In 0.59594 0.85335 0.25741 1.00000
  In2 In 0.09594 0.33853 0.24259 1.00000
  In3 In 0.90406 0.66147 0.75741 1.00000
  In4 In 0.40406 0.14665 0.74259 1.00000
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