Navigation

HEAS Data Platform · Materials Science Database

La2Ce(PrY)2

Alexandria ALEX

Alex-ID: agm024095417 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ce(PrY)2
Alex-ID
agm024095417
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.37
ų
Cell a
6.3486
Å
Cell b
6.3486
Å
Cell c
8.1045
Å
α angle
82.73
°
β angle
97.27
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(PrY)2
La
2.00 · 28.6%
Ce
1.00 · 14.3%
Pr
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
0.0550
eV/atom
Corrected total energy
-37.8980
eV
Raw total energy
-37.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.8685
Total magnetisation
0.9901
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

LaY2 La3Pr5 Ce PrY2

Computed at

2025-05-23 04:55:23

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: agm024095417).

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 agm024095417
data_agm024095417
_cell_length_a     6.34862
_cell_length_b     6.34862
_cell_length_c     8.10445
_cell_angle_alpha  82.72663
_cell_angle_beta   97.27337
_cell_angle_gamma  131.74205
_cell_volume       241.37275
_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 0.28675 0.71325 0.86065 1.00000
  La2 La 0.71325 0.28675 0.13935 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.43018 0.56982 0.28360 1.00000
  Pr2 Pr 0.56982 0.43018 0.71640 1.00000
  Y1 Y 0.85830 0.14170 0.57271 1.00000
  Y2 Y 0.14170 0.85830 0.42729 1.00000
Get direct link