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La3Cu5Au

Alexandria ALEX

Alex-ID: agm072646897 · Space group: Cm (#8)

Basic Information

Formula
La3Cu5Au
Alex-ID
agm072646897
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
194.59
ų
Cell a
5.6837
Å
Cell b
5.7080
Å
Cell c
7.1964
Å
α angle
112.79
°
β angle
112.63
°
γ angle
91.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cu5Au
La
3.00 · 33.3%
Cu
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-40.3019
eV
Raw total energy
-40.3019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1267_spg8

Decomposition

LaCu5 LaCu2 LaAu

Computed at

2024-09-24 05:45:20.518658

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: agm072646897).

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 agm072646897
data_agm072646897
_cell_length_a     5.68372
_cell_length_b     5.70799
_cell_length_c     7.19637
_cell_angle_alpha  112.79190
_cell_angle_beta   112.63032
_cell_angle_gamma  91.28295
_cell_volume       194.59305
_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 0.44865 0.22467 0.01189 1.00000
  La2 La 0.98506 0.94464 0.43924 1.00000
  La3 La 0.55815 0.51470 0.58304 1.00000
  Cu1 Cu 0.96708 0.45828 0.01003 1.00000
  Cu2 Cu 0.15217 0.59071 0.78383 1.00000
  Cu3 Cu 0.98215 0.41329 0.36180 1.00000
  Cu4 Cu 0.37734 0.81662 0.23747 1.00000
  Cu5 Cu 0.62723 0.05956 0.65918 1.00000
  Au1 Au 0.95922 0.97823 0.01018 1.00000
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