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La(CeCu3)2

Alexandria ALEX

Alex-ID: agm017117976 · Space group: R-3m (#166)

Basic Information

Formula
La(CeCu3)2
Alex-ID
agm017117976
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.00
ų
Cell a
5.6478
Å
Cell b
5.6478
Å
Cell c
5.6478
Å
α angle
83.58
°
β angle
83.58
°
γ angle
83.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CeCu3)2
La
1.00 · 11.1%
Ce
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.1127
eV/atom
Corrected total energy
-42.7691
eV
Raw total energy
-42.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9208
Total magnetisation
1.4803
μB

Additional Information

Prototype ID

AB2C6_1990_spg12

Decomposition

LaCu2 CeCu2

Computed at

2024-12-03 01:45:25

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: agm017117976).

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 agm017117976
data_agm017117976
_cell_length_a     5.64779
_cell_length_b     5.64779
_cell_length_c     5.64779
_cell_angle_alpha  83.58027
_cell_angle_beta   83.58027
_cell_angle_gamma  83.58027
_cell_volume       176.99624
_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 0.00000 0.00000 1.00000
  Ce1 Ce 0.66512 0.66512 0.66512 1.00000
  Ce2 Ce 0.33488 0.33488 0.33488 1.00000
  Cu1 Cu 0.50000 0.16801 0.83199 1.00000
  Cu2 Cu 0.16801 0.83199 0.50000 1.00000
  Cu3 Cu 0.50000 0.83199 0.16801 1.00000
  Cu4 Cu 0.16801 0.50000 0.83199 1.00000
  Cu5 Cu 0.83199 0.16801 0.50000 1.00000
  Cu6 Cu 0.83199 0.50000 0.16801 1.00000
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