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CePu2Pd3

Alexandria ALEX

Alex-ID: agm071723391 · Space group: P6/mmm (#191)

Basic Information

Formula
CePu2Pd3
Alex-ID
agm071723391
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
137.06
ų
Cell a
5.7950
Å
Cell b
5.7950
Å
Cell c
4.7127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2Pd3
Ce
1.00 · 16.7%
Pu
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3014
eV/atom
Formation energy
-0.2667
eV/atom
Corrected total energy
-51.7765
eV
Raw total energy
-51.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
19.3637
Total magnetisation
12.5250
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

PuPd CePuPd2

Computed at

2024-09-13 13:18:14.335145

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: agm071723391).

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 agm071723391
data_agm071723391
_cell_length_a     5.79504
_cell_length_b     5.79504
_cell_length_c     4.71271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.06102
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66667 0.33333 0.00000 1.00000
  Pu2 Pu 0.33333 0.66667 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
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