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Ce(Pr3Pd)2

Alexandria ALEX

Alex-ID: agm013017313 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce(Pr3Pd)2
Alex-ID
agm013017313
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
571.09
ų
Cell a
7.3469
Å
Cell b
9.9986
Å
Cell c
9.1269
Å
α angle
58.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pr3Pd)2
Ce
2.00 · 11.1%
Pr
12.00 · 66.7%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-94.1226
eV
Raw total energy
-94.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
27.3605
Total magnetisation
1.3628
μB

Additional Information

Prototype ID

AB2C6_1405_spg14

Decomposition

Pr7Pd3 Ce Pr

Computed at

2024-07-13 07:39:30.746793

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: agm013017313).

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 agm013017313
data_agm013017313
_cell_length_a     7.34689
_cell_length_b     9.99863
_cell_length_c     9.12688
_cell_angle_alpha  58.40828
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.09127
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.95305 0.05605 0.76843 1.00000
  Pr2 Pr 0.66032 0.29422 0.43298 1.00000
  Pr3 Pr 0.65471 0.74159 0.17606 1.00000
  Pr4 Pr 0.15471 0.25841 0.32394 1.00000
  Pr5 Pr 0.16032 0.70578 0.06702 1.00000
  Pr6 Pr 0.45305 0.94395 0.73157 1.00000
  Pr7 Pr 0.04695 0.94395 0.23157 1.00000
  Pr8 Pr 0.33968 0.70578 0.56702 1.00000
  Pr9 Pr 0.34529 0.25841 0.82394 1.00000
  Pr10 Pr 0.84529 0.74159 0.67606 1.00000
  Pr11 Pr 0.83968 0.29422 0.93298 1.00000
  Pr12 Pr 0.54695 0.05605 0.26843 1.00000
  Pd1 Pd 0.35329 0.49370 0.40142 1.00000
  Pd2 Pd 0.85329 0.50630 0.09858 1.00000
  Pd3 Pd 0.14671 0.49370 0.90142 1.00000
  Pd4 Pd 0.64671 0.50630 0.59858 1.00000
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