Navigation

HEAS Data Platform · Materials Science Database

La5Ce2

Alexandria ALEX

Alex-ID: agm007802073 · Space group: C2/m (#12)

Basic Information

Formula
La5Ce2
Alex-ID
agm007802073
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.53
ų
Cell a
8.0941
Å
Cell b
8.0941
Å
Cell c
8.9118
Å
α angle
68.60
°
β angle
111.40
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ce2
La
5.00 · 71.4%
Ce
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-36.1629
eV
Raw total energy
-36.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.3695
Total magnetisation
0.8547
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ce La

Computed at

2025-06-20 16:52:10

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: agm007802073).

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 agm007802073
data_agm007802073
_cell_length_a     8.09409
_cell_length_b     8.09409
_cell_length_c     8.91176
_cell_angle_alpha  68.60412
_cell_angle_beta   111.39588
_cell_angle_gamma  154.33216
_cell_volume       234.52642
_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 0.71560 0.28440 0.15955 1.00000
  La2 La 0.28440 0.71560 0.84045 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.43550 0.56450 0.29861 1.00000
  La5 La 0.56450 0.43550 0.70139 1.00000
  Ce1 Ce 0.14846 0.85154 0.43362 1.00000
  Ce2 Ce 0.85154 0.14846 0.56638 1.00000
Get direct link