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La2Cu5Au12

Alexandria ALEX

Alex-ID: agm005677930 · Space group: R-3m (#166)

Basic Information

Formula
La2Cu5Au12
Alex-ID
agm005677930
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.49
ų
Cell a
7.1634
Å
Cell b
7.1634
Å
Cell c
7.1634
Å
α angle
81.47
°
β angle
81.47
°
γ angle
81.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cu5Au12
La
2.00 · 10.5%
Cu
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.2749
eV/atom
Corrected total energy
-75.2058
eV
Raw total energy
-75.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Cu2Au5 La14Au51 Cu

Computed at

2023-06-23 05:17:38.495047

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: agm005677930).

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 agm005677930
data_agm005677930
_cell_length_a     7.16344
_cell_length_b     7.16344
_cell_length_c     7.16344
_cell_angle_alpha  81.46815
_cell_angle_beta   81.46815
_cell_angle_gamma  81.46816
_cell_volume       356.48783
_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 0.65892 0.65892 0.65892 1.00000
  La2 La 0.34108 0.34108 0.34108 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.90587 0.90587 0.90587 1.00000
  Cu5 Cu 0.09413 0.09413 0.09413 1.00000
  Au1 Au 0.30136 0.69864 1.00000 1.00000
  Au2 Au 0.69864 1.00000 0.30136 1.00000
  Au3 Au 0.00000 0.30136 0.69864 1.00000
  Au4 Au 0.69864 0.30136 0.00000 1.00000
  Au5 Au 0.30136 0.00000 0.69864 1.00000
  Au6 Au 1.00000 0.69864 0.30136 1.00000
  Au7 Au 0.33677 0.33677 0.86653 1.00000
  Au8 Au 0.33677 0.86653 0.33677 1.00000
  Au9 Au 0.86653 0.33677 0.33677 1.00000
  Au10 Au 0.66323 0.13347 0.66323 1.00000
  Au11 Au 0.66323 0.66323 0.13347 1.00000
  Au12 Au 0.13347 0.66323 0.66323 1.00000
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