Navigation

HEAS Data Platform · Materials Science Database

CeY2Pb5

Alexandria ALEX

Alex-ID: agm005835546 · Space group: I4/mmm (#139)

Basic Information

Formula
CeY2Pb5
Alex-ID
agm005835546
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.51
ų
Cell a
6.7502
Å
Cell b
6.7503
Å
Cell c
6.7500
Å
α angle
106.36
°
β angle
106.36
°
γ angle
115.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2Pb5
Ce
1.00 · 12.5%
Y
2.00 · 25.0%
Pb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-40.2663
eV
Raw total energy
-40.2663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2558
Total magnetisation
1.2215
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

Y5Pb4 CePb3 YPb2

Computed at

2023-09-05 15:52:57

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: agm005835546).

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 agm005835546
data_agm005835546
_cell_length_a     6.75016
_cell_length_b     6.75027
_cell_length_c     6.75001
_cell_angle_alpha  106.36375
_cell_angle_beta   106.36364
_cell_angle_gamma  115.88417
_cell_volume       234.51282
_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
  Ce1 Ce 0.77838 0.77824 1.00000 1.00000
  Y1 Y 0.27777 0.77792 0.50015 1.00000
  Y2 Y 0.77762 0.27777 0.49985 1.00000
  Pb1 Pb 0.27794 0.27818 0.50037 1.00000
  Pb2 Pb 0.27810 0.77751 0.00001 1.00000
  Pb3 Pb 0.77787 0.27803 0.99999 1.00000
  Pb4 Pb 0.77757 0.77782 0.49963 1.00000
  Pb5 Pb 0.27775 0.27751 0.00000 1.00000
Get direct link