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LaGaAu

Alexandria ALEX

Alex-ID: agm002213541 · Space group: Pnma (#62)

Basic Information

Formula
LaGaAu
Alex-ID
agm002213541
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
283.97
ų
Cell a
4.6895
Å
Cell b
7.6237
Å
Cell c
7.9429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGaAu
Au
4.00 · 33.3%
Ga
4.00 · 33.3%
La
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.7924
eV/atom
Corrected total energy
-54.4448
eV
Raw total energy
-54.4448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

LaGaAu

Computed at

2018-07-19 03:30:00

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: agm002213541).

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 agm002213541
data_agm002213541
_cell_length_a     4.68948
_cell_length_b     7.62368
_cell_length_c     7.94290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.96753
_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
  Au1 Au 0.25000 0.79017 0.08425 1.00000
  Au2 Au 0.75000 0.20983 0.91575 1.00000
  Au3 Au 0.25000 0.29017 0.41575 1.00000
  Au4 Au 0.75000 0.70983 0.58425 1.00000
  Ga1 Ga 0.25000 0.19148 0.08402 1.00000
  Ga2 Ga 0.75000 0.30852 0.58402 1.00000
  Ga3 Ga 0.25000 0.69148 0.41598 1.00000
  Ga4 Ga 0.75000 0.80852 0.91598 1.00000
  La1 La 0.75000 0.49549 0.21406 1.00000
  La2 La 0.25000 0.00451 0.71406 1.00000
  La3 La 0.75000 0.99549 0.28594 1.00000
  La4 La 0.25000 0.50451 0.78594 1.00000
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