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La4Cd3Au

Alexandria ALEX

Alex-ID: agm005930002 · Space group: P4/mmm (#123)

Basic Information

Formula
La4Cd3Au
Alex-ID
agm005930002
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.69
ų
Cell a
3.9021
Å
Cell b
3.9021
Å
Cell c
15.5453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Cd3Au
Cd
3.00 · 37.5%
Au
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4395
eV/atom
Corrected total energy
-29.2736
eV
Raw total energy
-29.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6173
Total magnetisation
0.0124
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

LaCd LaAu

Computed at

2023-09-19 22:15:28.392452

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: agm005930002).

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 agm005930002
data_agm005930002
_cell_length_a     3.90205
_cell_length_b     3.90205
_cell_length_c     15.54530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.69280
_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
  Cd1 Cd 0.50000 0.50000 0.24679 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.75321 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.88661 1.00000
  La2 La 0.00000 0.00000 0.11339 1.00000
  La3 La 0.00000 0.00000 0.37200 1.00000
  La4 La 0.00000 0.00000 0.62800 1.00000
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