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Pr(Cd5Pd)2

Alexandria ALEX

Alex-ID: agm017843787 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr(Cd5Pd)2
Alex-ID
agm017843787
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
561.20
ų
Cell a
7.6189
Å
Cell b
7.6189
Å
Cell c
9.7837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Cd5Pd)2
Pr
2.00 · 7.7%
Cd
20.00 · 76.9%
Pd
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.2626
eV/atom
Corrected total energy
-55.6380
eV
Raw total energy
-55.6380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
11.4399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_112_spg4

Decomposition

Pr(Cd10Pd)2 Cd9Pd2 PrCd2Pd

Computed at

2025-03-12 11:34:51

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: agm017843787).

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 agm017843787
data_agm017843787
_cell_length_a     7.61888
_cell_length_b     7.61888
_cell_length_c     9.78368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.82349
_cell_volume       561.19554
_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 0.37386 0.62614 0.25000 1.00000
  Pr2 Pr 0.62614 0.37386 0.75000 1.00000
  Cd1 Cd 0.91406 0.64905 0.25000 1.00000
  Cd2 Cd 0.08594 0.35095 0.75000 1.00000
  Cd3 Cd 0.35095 0.08594 0.25000 1.00000
  Cd4 Cd 0.64905 0.91406 0.75000 1.00000
  Cd5 Cd 0.02728 0.28355 0.25000 1.00000
  Cd6 Cd 0.97272 0.71645 0.75000 1.00000
  Cd7 Cd 0.71645 0.97272 0.25000 1.00000
  Cd8 Cd 0.28355 0.02728 0.75000 1.00000
  Cd9 Cd 0.35264 0.64736 0.90054 1.00000
  Cd10 Cd 0.64736 0.35264 0.40054 1.00000
  Cd11 Cd 0.35264 0.64736 0.59946 1.00000
  Cd12 Cd 0.64736 0.35264 0.09946 1.00000
  Cd13 Cd 0.12593 0.87407 0.46021 1.00000
  Cd14 Cd 0.87407 0.12593 0.96021 1.00000
  Cd15 Cd 0.12593 0.87407 0.03979 1.00000
  Cd16 Cd 0.87407 0.12593 0.53979 1.00000
  Cd17 Cd 0.27646 0.27646 0.50000 1.00000
  Cd18 Cd 0.72354 0.72354 0.00000 1.00000
  Cd19 Cd 0.72354 0.72354 0.50000 1.00000
  Cd20 Cd 0.27646 0.27646 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
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