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La6CdCu2

Alexandria ALEX

Alex-ID: agm005698207 · Space group: Immm (#71)

Basic Information

Formula
La6CdCu2
Alex-ID
agm005698207
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
551.24
ų
Cell a
8.9579
Å
Cell b
8.9579
Å
Cell c
8.9579
Å
α angle
106.17
°
β angle
109.13
°
γ angle
113.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CdCu2
La
12.00 · 66.7%
Cd
2.00 · 11.1%
Cu
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.1094
eV/atom
Corrected total energy
-79.5849
eV
Raw total energy
-79.5849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
25.9717
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

LaCd La LaCu

Computed at

2023-07-07 01:17:37.490700

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: agm005698207).

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 agm005698207
data_agm005698207
_cell_length_a     8.95795
_cell_length_b     8.95795
_cell_length_c     8.95795
_cell_angle_alpha  106.16910
_cell_angle_beta   109.12540
_cell_angle_gamma  113.19676
_cell_volume       551.24456
_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 0.53686 0.71791 0.81895 1.00000
  La2 La 0.46314 0.28209 0.18105 1.00000
  La3 La 0.10104 0.28209 0.81895 1.00000
  La4 La 0.89896 0.71791 0.18105 1.00000
  La5 La 0.80593 0.75825 0.56419 1.00000
  La6 La 0.19407 0.24175 0.43581 1.00000
  La7 La 0.19407 0.75825 0.95232 1.00000
  La8 La 0.80593 0.24175 0.04768 1.00000
  La9 La 0.69559 0.37283 0.67724 1.00000
  La10 La 0.30441 0.62717 0.32276 1.00000
  La11 La 0.30441 0.98165 0.67724 1.00000
  La12 La 0.69559 0.01835 0.32276 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.38268 0.88268 1.00000
  Cu2 Cu 0.50000 0.61732 0.11732 1.00000
  Cu3 Cu 0.64808 1.00000 0.64808 1.00000
  Cu4 Cu 0.35192 0.00000 0.35192 1.00000
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