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La6CeCo2

Alexandria ALEX

Alex-ID: agm005656663 · Space group: P-1 (#2)

Basic Information

Formula
La6CeCo2
Alex-ID
agm005656663
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.62
ų
Cell a
6.0428
Å
Cell b
6.4763
Å
Cell c
9.3107
Å
α angle
69.91
°
β angle
55.64
°
γ angle
61.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CeCo2
La
6.00 · 66.7%
Ce
1.00 · 11.1%
Co
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-50.2569
eV
Raw total energy
-50.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.5979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2166_spg2

Decomposition

La4Co CeCo La

Computed at

2023-07-07 01:17:27.754839

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: agm005656663).

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 agm005656663
data_agm005656663
_cell_length_a     6.04282
_cell_length_b     6.47634
_cell_length_c     9.31071
_cell_angle_alpha  69.90686
_cell_angle_beta   55.63765
_cell_angle_gamma  61.80574
_cell_volume       263.61593
_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 0.99579 0.66577 0.81897 1.00000
  La2 La 0.00421 0.33423 0.18103 1.00000
  La3 La 0.25514 0.78942 0.07208 1.00000
  La4 La 0.42582 0.86536 0.38847 1.00000
  La5 La 0.74486 0.21058 0.92792 1.00000
  La6 La 0.57418 0.13464 0.61153 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.54249 0.63214 0.72259 1.00000
  Co2 Co 0.45751 0.36786 0.27741 1.00000
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