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La6AlGa2

Alexandria ALEX

Alex-ID: agm005702541 · Space group: Immm (#71)

Basic Information

Formula
La6AlGa2
Alex-ID
agm005702541
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
567.21
ų
Cell a
9.0413
Å
Cell b
9.0413
Å
Cell c
9.0413
Å
α angle
105.83
°
β angle
110.87
°
γ angle
111.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AlGa2
La
12.00 · 66.7%
Al
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.3345
eV/atom
Corrected total energy
-84.7577
eV
Raw total energy
-84.7577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
23.5507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

La2Ga LaAl La

Computed at

2023-07-06 11:43:05.715229

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: agm005702541).

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 agm005702541
data_agm005702541
_cell_length_a     9.04134
_cell_length_b     9.04134
_cell_length_c     9.04134
_cell_angle_alpha  105.83309
_cell_angle_beta   110.87097
_cell_angle_gamma  111.77110
_cell_volume       567.20972
_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
  La1 La 0.55167 0.72735 0.82432 1.00000
  La2 La 0.44833 0.27265 0.17568 1.00000
  La3 La 0.09697 0.27265 0.82432 1.00000
  La4 La 0.90303 0.72735 0.17568 1.00000
  La5 La 0.80548 0.74876 0.55424 1.00000
  La6 La 0.19452 0.25124 0.44576 1.00000
  La7 La 0.19452 0.74876 0.94328 1.00000
  La8 La 0.80548 0.25124 0.05672 1.00000
  La9 La 0.70753 0.37777 0.67024 1.00000
  La10 La 0.29247 0.62223 0.32976 1.00000
  La11 La 0.29247 0.96271 0.67024 1.00000
  La12 La 0.70753 0.03729 0.32976 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.37930 0.87930 1.00000
  Ga2 Ga 0.50000 0.62070 0.12070 1.00000
  Ga3 Ga 0.65422 1.00000 0.65422 1.00000
  Ga4 Ga 0.34578 0.00000 0.34578 1.00000
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