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LaGa2Au3

Alexandria ALEX

Alex-ID: agm033906528 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaGa2Au3
Alex-ID
agm033906528
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
123.73
ų
Cell a
5.6273
Å
Cell b
5.6273
Å
Cell c
4.5908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa2Au3
La
1.00 · 16.7%
Ga
2.00 · 33.3%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-24.0961
eV
Raw total energy
-24.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

La2(GaAu3)3 GaAu La(GaAu)2

Computed at

2024-09-13 14:02:04.687706

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: agm033906528).

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 agm033906528
data_agm033906528
_cell_length_a     5.62735
_cell_length_b     5.62735
_cell_length_c     4.59081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.66578
_cell_volume       123.73438
_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
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.67739 0.32261 0.00000 1.00000
  Au2 Au 0.32261 0.67739 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
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