Navigation

HEAS Data Platform · Materials Science Database

La4CeY2

Alexandria ALEX

Alex-ID: agm024498800 · Space group: C2/m (#12)

Basic Information

Formula
La4CeY2
Alex-ID
agm024498800
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.80
ų
Cell a
6.3643
Å
Cell b
6.3643
Å
Cell c
8.1120
Å
α angle
82.85
°
β angle
97.15
°
γ angle
132.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CeY2
La
4.00 · 57.1%
Ce
1.00 · 14.3%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
0.0536
eV/atom
Corrected total energy
-38.1944
eV
Raw total energy
-38.1944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.3923
Total magnetisation
0.9059
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

La7Y Ce LaY2

Computed at

2025-05-23 10:12:06

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: agm024498800).

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 agm024498800
data_agm024498800
_cell_length_a     6.36427
_cell_length_b     6.36427
_cell_length_c     8.11205
_cell_angle_alpha  82.85111
_cell_angle_beta   97.14889
_cell_angle_gamma  132.02706
_cell_volume       241.79605
_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 0.28716 0.71284 0.86215 1.00000
  La2 La 0.71284 0.28716 0.13785 1.00000
  La3 La 0.43132 0.56868 0.27975 1.00000
  La4 La 0.56868 0.43132 0.72025 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.85777 0.14223 0.57288 1.00000
  Y2 Y 0.14223 0.85777 0.42712 1.00000
Get direct link