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Pr7(CdPd)2

Alexandria ALEX

Alex-ID: agm003323005 · Space group: Cmmm (#65)

Basic Information

Formula
Pr7(CdPd)2
Alex-ID
agm003323005
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
355.36
ų
Cell a
7.0772
Å
Cell b
7.4838
Å
Cell c
7.0772
Å
α angle
89.99
°
β angle
108.55
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7(CdPd)2
Pr
7.00 · 63.6%
Cd
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-48.3319
eV
Raw total energy
-48.3319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Pr11Cd9Pd4 Pr4CdPd PrPd

Computed at

2022-01-26 10:29:53.425681

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: agm003323005).

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 agm003323005
data_agm003323005
_cell_length_a     7.07725
_cell_length_b     7.48377
_cell_length_c     7.07725
_cell_angle_alpha  89.99068
_cell_angle_beta   108.55381
_cell_angle_gamma  90.00932
_cell_volume       355.36084
_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 0.99979 0.26067 0.50034 1.00000
  Pr2 Pr 0.50034 0.73933 0.99979 1.00000
  Pr3 Pr 0.00021 0.73933 0.49966 1.00000
  Pr4 Pr 0.49966 0.26067 0.00021 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.50022 0.74809 0.49978 1.00000
  Pr7 Pr 0.49978 0.25191 0.50022 1.00000
  Cd1 Cd 0.83041 0.50000 0.83041 1.00000
  Cd2 Cd 0.16959 0.50000 0.16959 1.00000
  Pd1 Pd 0.70934 0.99997 0.29066 1.00000
  Pd2 Pd 0.29066 0.00003 0.70934 1.00000
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