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La(GaAu3)3

Alexandria ALEX

Alex-ID: agm006019727 · Space group: C2/m (#12)

Basic Information

Formula
La(GaAu3)3
Alex-ID
agm006019727
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.21
ų
Cell a
5.4995
Å
Cell b
6.9099
Å
Cell c
7.3770
Å
α angle
83.60
°
β angle
68.12
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(GaAu3)3
La
1.00 · 7.7%
Ga
3.00 · 23.1%
Au
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-47.6066
eV
Raw total energy
-47.6066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

GaAu GaAu2 La14Au51

Computed at

2023-08-09 16:22:07.494401

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: agm006019727).

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 agm006019727
data_agm006019727
_cell_length_a     5.49945
_cell_length_b     6.90988
_cell_length_c     7.37702
_cell_angle_alpha  83.59532
_cell_angle_beta   68.11516
_cell_angle_gamma  72.58630
_cell_volume       248.20661
_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 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.68421 0.78521 0.78482 1.00000
  Au2 Au 0.31579 0.21479 0.21518 1.00000
  Au3 Au 0.53098 0.21479 0.78482 1.00000
  Au4 Au 0.46902 0.78521 0.21518 1.00000
  Au5 Au 0.69282 0.33347 0.35584 1.00000
  Au6 Au 0.30718 0.66653 0.64416 1.00000
  Au7 Au 0.95134 0.66653 0.35584 1.00000
  Au8 Au 0.04866 0.33347 0.64416 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
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