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Pr5Cd3

Alexandria ALEX

Alex-ID: agm007996071 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr5Cd3
Alex-ID
agm007996071
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
501.27
ų
Cell a
8.9140
Å
Cell b
8.9140
Å
Cell c
8.9140
Å
α angle
119.95
°
β angle
119.95
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Cd3
Pr
10.00 · 62.5%
Cd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.1848
eV/atom
Corrected total energy
-56.3382
eV
Raw total energy
-56.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_8_spg140

Decomposition

PrCd Pr

Computed at

2024-06-24 11:44:42.199032

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: agm007996071).

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 agm007996071
data_agm007996071
_cell_length_a     8.91403
_cell_length_b     8.91403
_cell_length_c     8.91403
_cell_angle_alpha  119.94504
_cell_angle_beta   119.94504
_cell_angle_gamma  90.09522
_cell_volume       501.26556
_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
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50204 0.69406 0.50000 1.00000
  Pr4 Pr 0.19406 0.00204 0.50000 1.00000
  Pr5 Pr 0.69406 0.19406 0.19202 1.00000
  Pr6 Pr 0.00204 0.50204 0.80798 1.00000
  Pr7 Pr 0.49796 0.30594 0.50000 1.00000
  Pr8 Pr 0.80594 0.99796 0.50000 1.00000
  Pr9 Pr 0.30594 0.80594 0.80798 1.00000
  Pr10 Pr 0.99796 0.49796 0.19202 1.00000
  Cd1 Cd 0.75000 0.75000 0.00000 1.00000
  Cd2 Cd 0.25000 0.25000 0.00000 1.00000
  Cd3 Cd 0.14130 0.35870 0.50000 1.00000
  Cd4 Cd 0.85870 0.64130 0.50000 1.00000
  Cd5 Cd 0.35870 0.85870 0.21740 1.00000
  Cd6 Cd 0.64130 0.14130 0.78260 1.00000
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