Navigation

HEAS Data Platform · Materials Science Database

La6Cd2CoCu

Alexandria ALEX

Alex-ID: agm004942016 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La6Cd2CoCu
Alex-ID
agm004942016
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
330.35
ų
Cell a
7.7594
Å
Cell b
7.7594
Å
Cell c
7.7594
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Cd2CoCu
La
6.00 · 60.0%
Cd
2.00 · 20.0%
Co
1.00 · 10.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1943
eV/atom
Formation energy
-0.0219
eV/atom
Corrected total energy
-42.9142
eV
Raw total energy
-42.9142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.2222
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

La4CdCo LaCd LaCu

Computed at

2023-01-10 15:50:57.660700

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: agm004942016).

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 agm004942016
data_agm004942016
_cell_length_a     7.75942
_cell_length_b     7.75943
_cell_length_c     7.75941
_cell_angle_alpha  60.00011
_cell_angle_beta   60.00012
_cell_angle_gamma  90.00033
_cell_volume       330.34926
_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 0.24313 0.75687 0.00000 1.00000
  La2 La 0.75686 0.75686 1.00000 1.00000
  La3 La 0.24314 0.24314 0.51373 1.00000
  La4 La 0.75687 0.24313 1.00000 1.00000
  La5 La 0.24314 0.24314 0.00000 1.00000
  La6 La 0.75686 0.75686 0.48627 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Get direct link