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La3(AlGa)4

Alexandria ALEX

Alex-ID: agm005708060 · Space group: Immm (#71)

Basic Information

Formula
La3(AlGa)4
Alex-ID
agm005708060
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.30
ų
Cell a
4.3731
Å
Cell b
4.3655
Å
Cell c
13.3682
Å
α angle
99.40
°
β angle
99.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(AlGa)4
La
3.00 · 27.3%
Al
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5706
eV/atom
Corrected total energy
-48.1584
eV
Raw total energy
-48.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

La3(AlGa)4

Computed at

2023-06-29 19:29:51.361627

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: agm005708060).

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 agm005708060
data_agm005708060
_cell_length_a     4.37305
_cell_length_b     4.36554
_cell_length_c     13.36819
_cell_angle_alpha  99.39739
_cell_angle_beta   99.41370
_cell_angle_gamma  90.00001
_cell_volume       248.29953
_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 0.35374 0.85374 0.70748 1.00000
  La2 La 0.64626 0.14626 0.29252 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.24997 0.24997 0.49994 1.00000
  Al2 Al 0.09474 0.59474 0.18947 1.00000
  Al3 Al 0.90526 0.40526 0.81053 1.00000
  Al4 Al 0.75003 0.75003 0.50006 1.00000
  Ga1 Ga 0.80804 0.30804 0.61607 1.00000
  Ga2 Ga 0.45182 0.45182 0.90365 1.00000
  Ga3 Ga 0.54818 0.54818 0.09635 1.00000
  Ga4 Ga 0.19196 0.69196 0.38393 1.00000
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