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BaAlGa3

Alexandria ALEX

Alex-ID: agm005808097 · Space group: I4mm (#107)

Basic Information

Formula
BaAlGa3
Alex-ID
agm005808097
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
116.77
ų
Cell a
4.6365
Å
Cell b
4.6421
Å
Cell c
6.3562
Å
α angle
68.36
°
β angle
68.40
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlGa3
Ba
1.00 · 20.0%
Al
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.3920
eV/atom
Corrected total energy
-16.7164
eV
Raw total energy
-16.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
2.0900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Ba(AlGa)2 BaGa4

Computed at

2023-07-07 13:00:04.072392

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: agm005808097).

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 agm005808097
data_agm005808097
_cell_length_a     4.63654
_cell_length_b     4.64207
_cell_length_c     6.35624
_cell_angle_alpha  68.35988
_cell_angle_beta   68.39815
_cell_angle_gamma  89.99022
_cell_volume       116.76820
_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 0.39955 0.20315 0.90650 1.00000
  Al1 Al 0.02672 0.83048 0.65315 1.00000
  Ga1 Ga 0.65223 0.95282 0.40341 1.00000
  Ga2 Ga 0.14950 0.45580 0.40385 1.00000
  Ga3 Ga 0.77977 0.58294 0.14422 1.00000
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