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La3Al2Ga7

Alexandria ALEX

Alex-ID: agm024841332 · Space group: R-3m (#166)

Basic Information

Formula
La3Al2Ga7
Alex-ID
agm024841332
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.93
ų
Cell a
9.7608
Å
Cell b
9.7608
Å
Cell c
9.7608
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Al2Ga7
La
3.00 · 25.0%
Al
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.4584
eV/atom
Corrected total energy
-48.9798
eV
Raw total energy
-48.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

La2AlGa6 LaAlGa2 La3Ga8

Computed at

2025-05-15 09:28:35

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: agm024841332).

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 agm024841332
data_agm024841332
_cell_length_a     9.76078
_cell_length_b     9.76078
_cell_length_c     9.76078
_cell_angle_alpha  33.61819
_cell_angle_beta   33.61819
_cell_angle_gamma  33.61819
_cell_volume       253.93310
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.13866 0.13866 0.13866 1.00000
  La3 La 0.86134 0.86134 0.86134 1.00000
  Al1 Al 0.33430 0.33430 0.33430 1.00000
  Al2 Al 0.66570 0.66570 0.66570 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07457 0.58404 0.58404 1.00000
  Ga3 Ga 0.58404 0.58404 0.07457 1.00000
  Ga4 Ga 0.58404 0.07457 0.58404 1.00000
  Ga5 Ga 0.92543 0.41596 0.41596 1.00000
  Ga6 Ga 0.41596 0.92543 0.41596 1.00000
  Ga7 Ga 0.41596 0.41596 0.92543 1.00000
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