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Ce(Pr2Y)2

Alexandria ALEX

Alex-ID: agm005908061 · Space group: P3m1 (#156)

Basic Information

Formula
Ce(Pr2Y)2
Alex-ID
agm005908061
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
241.02
ų
Cell a
3.6604
Å
Cell b
3.6597
Å
Cell c
20.7765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pr2Y)2
Ce
1.00 · 14.3%
Pr
4.00 · 57.1%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-37.6151
eV
Raw total energy
-37.6151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.4645
Total magnetisation
1.4755
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

PrY2 Ce Pr

Computed at

2023-10-16 13:42:18

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: agm005908061).

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 agm005908061
data_agm005908061
_cell_length_a     3.66044
_cell_length_b     3.65975
_cell_length_c     20.77650
_cell_angle_alpha  89.99831
_cell_angle_beta   90.00035
_cell_angle_gamma  120.00664
_cell_volume       241.02285
_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 0.71469 0.42937 0.66542 1.00000
  Pr1 Pr 0.04911 0.09822 0.95535 1.00000
  Pr2 Pr 0.37962 0.75923 0.52437 1.00000
  Pr3 Pr 0.04699 0.09399 0.23873 1.00000
  Pr4 Pr 0.38319 0.76639 0.80719 1.00000
  Y1 Y 0.71501 0.43002 0.09594 1.00000
  Y2 Y 0.71279 0.42558 0.38100 1.00000
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