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La5Cu2Au5

Alexandria ALEX

Alex-ID: agm005666048 · Space group: C2/m (#12)

Basic Information

Formula
La5Cu2Au5
Alex-ID
agm005666048
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.59
ų
Cell a
4.2195
Å
Cell b
8.5394
Å
Cell c
9.0382
Å
α angle
88.91
°
β angle
76.50
°
γ angle
75.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Cu2Au5
La
5.00 · 41.7%
Cu
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.6535
eV/atom
Corrected total energy
-57.1858
eV
Raw total energy
-57.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.2659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Cu LaAu

Computed at

2023-06-18 23:06:54.670173

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: agm005666048).

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 agm005666048
data_agm005666048
_cell_length_a     4.21952
_cell_length_b     8.53941
_cell_length_c     9.03817
_cell_angle_alpha  88.90938
_cell_angle_beta   76.50106
_cell_angle_gamma  75.69628
_cell_volume       306.59359
_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 0.50000 0.50000 1.00000
  La2 La 0.69206 0.70768 0.90820 1.00000
  La3 La 0.38341 0.91910 0.31407 1.00000
  La4 La 0.61659 0.08090 0.68593 1.00000
  La5 La 0.30794 0.29232 0.09180 1.00000
  Cu1 Cu 0.38225 0.48024 0.75527 1.00000
  Cu2 Cu 0.61775 0.51976 0.24473 1.00000
  Au1 Au 0.71241 0.21712 0.35806 1.00000
  Au2 Au 0.92637 0.31534 0.83192 1.00000
  Au3 Au 0.07363 0.68466 0.16808 1.00000
  Au4 Au 0.28759 0.78288 0.64194 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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