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La3Cd2Cu3

Alexandria ALEX

Alex-ID: agm009764061 · Space group: P6_3/mcm (#193)

Basic Information

Formula
La3Cd2Cu3
Alex-ID
agm009764061
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
388.05
ų
Cell a
8.7012
Å
Cell b
8.7012
Å
Cell c
5.9183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cd2Cu3
La
6.00 · 37.5%
Cd
4.00 · 25.0%
Cu
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-60.7728
eV
Raw total energy
-60.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

La2CdCu2 LaCu2 LaCd2

Computed at

2024-05-28 21:30:07.622182

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: agm009764061).

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 agm009764061
data_agm009764061
_cell_length_a     8.70122
_cell_length_b     8.70122
_cell_length_c     5.91827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.04854
_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 0.72267 0.25000 1.00000
  La2 La 0.27733 0.27733 0.25000 1.00000
  La3 La 0.72267 0.00000 0.25000 1.00000
  La4 La 0.00000 0.27733 0.75000 1.00000
  La5 La 0.72267 0.72267 0.75000 1.00000
  La6 La 0.27733 0.00000 0.75000 1.00000
  Cd1 Cd 0.33333 0.66667 0.00000 1.00000
  Cd2 Cd 0.66667 0.33333 0.50000 1.00000
  Cd3 Cd 0.66667 0.33333 0.00000 1.00000
  Cd4 Cd 0.33333 0.66667 0.50000 1.00000
  Cu1 Cu 0.00000 0.39172 0.25000 1.00000
  Cu2 Cu 0.60828 0.60828 0.25000 1.00000
  Cu3 Cu 0.39172 0.00000 0.25000 1.00000
  Cu4 Cu 0.00000 0.60828 0.75000 1.00000
  Cu5 Cu 0.39172 0.39172 0.75000 1.00000
  Cu6 Cu 0.60828 0.00000 0.75000 1.00000
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