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Pr2CdPd5

Alexandria ALEX

Alex-ID: agm003469652 · Space group: I4mm (#107)

Basic Information

Formula
Pr2CdPd5
Alex-ID
agm003469652
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
160.26
ų
Cell a
5.9667
Å
Cell b
5.9667
Å
Cell c
5.9667
Å
α angle
100.01
°
β angle
114.40
°
γ angle
114.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdPd5
Pr
2.00 · 25.0%
Cd
1.00 · 12.5%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.6321
eV/atom
Corrected total energy
-41.5123
eV
Raw total energy
-41.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0961
eV
DOS at Fermi level
2.7969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Pr4CdPd12 Pr6Cd4Pd13

Computed at

2022-02-22 18:39:10.821789

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: agm003469652).

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 agm003469652
data_agm003469652
_cell_length_a     5.96669
_cell_length_b     5.96669
_cell_length_c     5.96669
_cell_angle_alpha  100.00655
_cell_angle_beta   114.40096
_cell_angle_gamma  114.40096
_cell_volume       160.25701
_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 0.50000 0.26326 0.76326 1.00000
  Pr2 Pr 0.50000 0.76326 0.26326 1.00000
  Cd1 Cd 0.00000 0.86533 0.86533 1.00000
  Pd1 Pd 0.43652 0.73963 0.73963 1.00000
  Pd2 Pd 0.00000 0.73963 0.30311 1.00000
  Pd3 Pd 0.00000 0.30311 0.73963 1.00000
  Pd4 Pd 0.56348 0.30311 0.30311 1.00000
  Pd5 Pd 1.00000 0.24472 0.24472 1.00000
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