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La6Ga2Au

Alexandria ALEX

Alex-ID: agm005702214 · Space group: Immm (#71)

Basic Information

Formula
La6Ga2Au
Alex-ID
agm005702214
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
556.65
ų
Cell a
8.9812
Å
Cell b
8.9812
Å
Cell c
8.9812
Å
α angle
106.76
°
β angle
111.57
°
γ angle
110.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ga2Au
La
12.00 · 66.7%
Ga
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-85.3042
eV
Raw total energy
-85.3042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.1196
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

La2Ga La5Ga3 La7Au3

Computed at

2023-07-07 05:49:26.229707

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: agm005702214).

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 agm005702214
data_agm005702214
_cell_length_a     8.98120
_cell_length_b     8.98120
_cell_length_c     8.98120
_cell_angle_alpha  106.76060
_cell_angle_beta   111.56952
_cell_angle_gamma  110.12055
_cell_volume       556.65050
_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 0.43684 0.26504 0.17180 1.00000
  La2 La 0.56316 0.73496 0.82820 1.00000
  La3 La 0.90676 0.73496 0.17180 1.00000
  La4 La 0.09324 0.26504 0.82820 1.00000
  La5 La 0.19225 0.74135 0.93361 1.00000
  La6 La 0.80775 0.25865 0.06639 1.00000
  La7 La 0.80775 0.74135 0.54910 1.00000
  La8 La 0.19225 0.25865 0.45090 1.00000
  La9 La 0.29178 0.96188 0.67010 1.00000
  La10 La 0.70822 0.03812 0.32990 1.00000
  La11 La 0.70822 0.37832 0.67010 1.00000
  La12 La 0.29178 0.62168 0.32990 1.00000
  Ga1 Ga 0.50000 0.37894 0.87894 1.00000
  Ga2 Ga 0.50000 0.62106 0.12106 1.00000
  Ga3 Ga 0.35770 1.00000 0.35770 1.00000
  Ga4 Ga 0.64230 0.00000 0.64230 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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