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La3Ga6Au5

Alexandria ALEX

Alex-ID: agm005709056 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
La3Ga6Au5
Alex-ID
agm005709056
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
591.82
ų
Cell a
4.6091
Å
Cell b
9.3940
Å
Cell c
13.6685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ga6Au5
La
6.00 · 21.4%
Ga
12.00 · 42.9%
Au
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.6575
eV/atom
Corrected total energy
-117.0990
eV
Raw total energy
-117.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
18.3901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

La2Ga5Au3 LaGaAu La(GaAu)2

Computed at

2023-06-30 11:31:09.220422

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: agm005709056).

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 agm005709056
data_agm005709056
_cell_length_a     4.60912
_cell_length_b     9.39401
_cell_length_c     13.66845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.81859
_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 0.25213 0.70026 1.00000
  La2 La 0.50000 0.74787 0.20026 1.00000
  La3 La 0.50000 0.74787 0.79974 1.00000
  La4 La 0.00000 0.24453 0.00000 1.00000
  La5 La 0.50000 0.75547 0.50000 1.00000
  La6 La 0.00000 0.25213 0.29974 1.00000
  Ga1 Ga 0.00000 0.97201 0.84796 1.00000
  Ga2 Ga 0.50000 0.02799 0.65204 1.00000
  Ga3 Ga 0.50000 0.39121 0.83820 1.00000
  Ga4 Ga 0.50000 0.55827 0.00000 1.00000
  Ga5 Ga 0.00000 0.44173 0.50000 1.00000
  Ga6 Ga 0.00000 0.60879 0.66180 1.00000
  Ga7 Ga 0.00000 0.60879 0.33820 1.00000
  Ga8 Ga 0.50000 0.94436 0.00000 1.00000
  Ga9 Ga 0.00000 0.97201 0.15204 1.00000
  Ga10 Ga 0.50000 0.39121 0.16180 1.00000
  Ga11 Ga 0.00000 0.05564 0.50000 1.00000
  Ga12 Ga 0.50000 0.02799 0.34796 1.00000
  Au1 Au 0.00000 0.52420 0.86564 1.00000
  Au2 Au 0.00000 0.88471 0.65389 1.00000
  Au3 Au 0.00000 0.77850 0.00000 1.00000
  Au4 Au 0.50000 0.47580 0.63436 1.00000
  Au5 Au 0.50000 0.22150 0.50000 1.00000
  Au6 Au 0.00000 0.52420 0.13436 1.00000
  Au7 Au 0.50000 0.47580 0.36564 1.00000
  Au8 Au 0.00000 0.88471 0.34611 1.00000
  Au9 Au 0.50000 0.11529 0.84611 1.00000
  Au10 Au 0.50000 0.11529 0.15389 1.00000
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