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BaLaGa4

Alexandria ALEX

Alex-ID: agm005778074 · Space group: Immm (#71)

Basic Information

Formula
BaLaGa4
Alex-ID
agm005778074
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.28
ų
Cell a
4.3333
Å
Cell b
6.4990
Å
Cell c
6.4990
Å
α angle
93.99
°
β angle
70.53
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaGa4
Ba
1.00 · 16.7%
La
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.5425
eV/atom
Corrected total energy
-22.2222
eV
Raw total energy
-22.2222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_235_spg71

Decomposition

LaGa2 BaGa2

Computed at

2023-07-28 08:13:56.331784

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: agm005778074).

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 agm005778074
data_agm005778074
_cell_length_a     4.33331
_cell_length_b     6.49898
_cell_length_c     6.49895
_cell_angle_alpha  93.99353
_cell_angle_beta   70.52565
_cell_angle_gamma  70.52573
_cell_volume       159.28138
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.66709 0.56459 0.60122 1.00000
  Ga2 Ga 0.33291 0.43541 0.39878 1.00000
  Ga3 Ga 0.33291 0.89873 0.93545 1.00000
  Ga4 Ga 0.66709 0.10127 0.06455 1.00000
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