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LaAlGa2Ni5

Alexandria ALEX

Alex-ID: agm005171209 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaAlGa2Ni5
Alex-ID
agm005171209
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
144.84
ų
Cell a
4.5200
Å
Cell b
4.5200
Å
Cell c
7.0892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAlGa2Ni5
La
1.00 · 11.1%
Al
1.00 · 11.1%
Ga
2.00 · 22.2%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4246
eV/atom
Formation energy
-0.0966
eV/atom
Corrected total energy
-44.5201
eV
Raw total energy
-44.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

LaGa2Ni3 LaGa4Ni9 LaGaNi4 Al3Ni5

Computed at

2023-01-06 13:34:50.777102

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: agm005171209).

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 agm005171209
data_agm005171209
_cell_length_a     4.52002
_cell_length_b     4.52002
_cell_length_c     7.08924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.83734
_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 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.17951 1.00000
  Ga2 Ga 0.50000 0.50000 0.82049 1.00000
  Ni1 Ni 0.00000 0.50000 0.18323 1.00000
  Ni2 Ni 0.50000 0.00000 0.18323 1.00000
  Ni3 Ni 0.00000 0.50000 0.81677 1.00000
  Ni4 Ni 0.50000 0.00000 0.81677 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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