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Pr2CdPd

Alexandria ALEX

Alex-ID: agm069992166 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2CdPd
Alex-ID
agm069992166
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.28
ų
Cell a
7.6978
Å
Cell b
7.6978
Å
Cell c
7.8095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdPd
Pr
4.00 · 50.0%
Cd
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.4999
eV/atom
Corrected total energy
-35.3674
eV
Raw total energy
-35.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
5.4863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8889_spg63

Decomposition

Pr11Cd9Pd4 Pr4CdPd PrPd

Computed at

2025-07-01 08:14:58

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: agm069992166).

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 agm069992166
data_agm069992166
_cell_length_a     7.69783
_cell_length_b     7.69783
_cell_length_c     7.80953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.58454
_cell_volume       227.28231
_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
  Pr1 Pr 0.13549 0.86451 0.99782 1.00000
  Pr2 Pr 0.86451 0.13549 0.49782 1.00000
  Pr3 Pr 0.13549 0.86451 0.50218 1.00000
  Pr4 Pr 0.86451 0.13549 0.00218 1.00000
  Cd1 Cd 0.50495 0.49505 0.25000 1.00000
  Cd2 Cd 0.49505 0.50495 0.75000 1.00000
  Pd1 Pd 0.70831 0.29169 0.25000 1.00000
  Pd2 Pd 0.29169 0.70831 0.75000 1.00000
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