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BaAl3Ga

Alexandria ALEX

Alex-ID: agm005808102 · Space group: I4mm (#107)

Basic Information

Formula
BaAl3Ga
Alex-ID
agm005808102
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
116.39
ų
Cell a
4.5378
Å
Cell b
4.5375
Å
Cell c
6.4975
Å
α angle
69.58
°
β angle
69.57
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3Ga
Ba
1.00 · 20.0%
Al
3.00 · 60.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-17.7444
eV
Raw total energy
-17.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
1.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

BaAl3Ga

Computed at

2023-07-02 17:39:46.842087

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: agm005808102).

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 agm005808102
data_agm005808102
_cell_length_a     4.53775
_cell_length_b     4.53753
_cell_length_c     6.49753
_cell_angle_alpha  69.58131
_cell_angle_beta   69.57485
_cell_angle_gamma  89.91646
_cell_volume       116.38937
_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 0.40288 0.20640 0.89920 1.00000
  Al1 Al 0.65081 0.95449 0.40367 1.00000
  Al2 Al 0.15087 0.45417 0.40366 1.00000
  Al3 Al 0.78211 0.58572 0.14019 1.00000
  Ga1 Ga 0.02109 0.82439 0.66442 1.00000
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