Navigation

HEAS Data Platform · Materials Science Database

La8CeY2

Alexandria ALEX

Alex-ID: agm014257381 · Space group: P-1 (#2)

Basic Information

Formula
La8CeY2
Alex-ID
agm014257381
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.98
ų
Cell a
6.3715
Å
Cell b
6.3788
Å
Cell c
9.7457
Å
α angle
90.00
°
β angle
96.28
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CeY2
La
8.00 · 72.7%
Ce
1.00 · 9.1%
Y
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-57.8783
eV
Raw total energy
-57.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
22.7839
Total magnetisation
1.1468
μB

Additional Information

Prototype ID

AB2C8_2802_spg2

Decomposition

La7Y Ce LaY2

Computed at

2025-03-02 05:30:21

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: agm014257381).

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 agm014257381
data_agm014257381
_cell_length_a     6.37149
_cell_length_b     6.37881
_cell_length_c     9.74568
_cell_angle_alpha  90.00355
_cell_angle_beta   96.28373
_cell_angle_gamma  99.72942
_cell_volume       387.97695
_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 0.36179 0.72816 0.45364 1.00000
  La2 La 0.08839 0.17865 0.35865 1.00000
  La3 La 0.73524 0.45569 0.90964 1.00000
  La4 La 0.26476 0.54431 0.09036 1.00000
  La5 La 0.91161 0.82135 0.64135 1.00000
  La6 La 0.63821 0.27184 0.54636 1.00000
  La7 La 0.45717 0.91102 0.82415 1.00000
  La8 La 0.54283 0.08898 0.17585 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.81735 0.64073 0.26970 1.00000
  Y2 Y 0.18265 0.35927 0.73030 1.00000
Get direct link