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PrCd11Pd

Alexandria ALEX

Alex-ID: agm005696595 · Space group: C2/m (#12)

Basic Information

Formula
PrCd11Pd
Alex-ID
agm005696595
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.55
ų
Cell a
5.7147
Å
Cell b
7.6314
Å
Cell c
7.6844
Å
α angle
82.18
°
β angle
68.17
°
γ angle
68.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd11Pd
Pr
1.00 · 7.7%
Cd
11.00 · 84.6%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.1816
eV/atom
Corrected total energy
-22.4974
eV
Raw total energy
-22.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pr(Cd10Pd)2 Pr11Cd45 PrCd2Pd

Computed at

2023-06-29 15:22:00.370815

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: agm005696595).

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 agm005696595
data_agm005696595
_cell_length_a     5.71468
_cell_length_b     7.63137
_cell_length_c     7.68436
_cell_angle_alpha  82.18491
_cell_angle_beta   68.17095
_cell_angle_gamma  68.55012
_cell_volume       289.54518
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.29662 0.21580 0.20846 1.00000
  Cd2 Cd 0.70338 0.78420 0.79154 1.00000
  Cd3 Cd 0.49491 0.78420 0.20846 1.00000
  Cd4 Cd 0.50509 0.21580 0.79154 1.00000
  Cd5 Cd 0.36147 0.64165 0.65748 1.00000
  Cd6 Cd 0.63853 0.35835 0.34252 1.00000
  Cd7 Cd 0.98105 0.35835 0.65748 1.00000
  Cd8 Cd 0.01895 0.64165 0.34252 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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