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La6Cd4Au13

Alexandria ALEX

Alex-ID: agm008577412 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
La6Cd4Au13
Alex-ID
agm008577412
Elements
3
Sites
23
Space group
Im-3m (#229)
Crystal system
cubic
Volume
555.97
ų
Cell a
8.9720
Å
Cell b
8.9720
Å
Cell c
8.9720
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Cd4Au13
La
6.00 · 26.1%
Cd
4.00 · 17.4%
Au
13.00 · 56.5%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.5683
eV/atom
Corrected total energy
-88.9349
eV
Raw total energy
-88.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7006
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B6C13_5_spg229

Decomposition

La3(CdAu2)2 La4Cd3Au10 LaAu2

Computed at

2024-05-03 16:41:00.481702

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: agm008577412).

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 agm008577412
data_agm008577412
_cell_length_a     8.97204
_cell_length_b     8.97204
_cell_length_c     8.97204
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       555.97057
_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 0.69806 0.69806 1.00000
  La2 La 0.30194 0.30194 0.00000 1.00000
  La3 La 0.30194 0.00000 0.30194 1.00000
  La4 La 0.00000 0.30194 0.30194 1.00000
  La5 La 0.69806 0.69806 0.00000 1.00000
  La6 La 0.69806 0.00000 0.69806 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.64583 0.32291 0.32291 1.00000
  Au2 Au 0.32291 0.67709 0.00000 1.00000
  Au3 Au 0.32291 0.00000 0.67709 1.00000
  Au4 Au 0.00000 0.67709 0.32291 1.00000
  Au5 Au 0.32291 0.32291 0.64583 1.00000
  Au6 Au 0.67709 0.00000 0.32291 1.00000
  Au7 Au 0.00000 0.32291 0.67709 1.00000
  Au8 Au 0.67709 0.32291 0.00000 1.00000
  Au9 Au 0.32291 0.64583 0.32291 1.00000
  Au10 Au 0.35417 0.67709 0.67709 1.00000
  Au11 Au 0.67709 0.67709 0.35417 1.00000
  Au12 Au 0.67709 0.35417 0.67709 1.00000
  Au13 Au 0.00000 0.00000 0.00000 1.00000
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