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Pr3(ZnPd2)2

Alexandria ALEX

Alex-ID: agm003339697 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(ZnPd2)2
Alex-ID
agm003339697
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.23
ų
Cell a
4.3732
Å
Cell b
5.5832
Å
Cell c
8.9023
Å
α angle
97.01
°
β angle
90.00
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(ZnPd2)2
Pr
3.00 · 33.3%
Zn
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.6926
eV/atom
Corrected total energy
-43.9129
eV
Raw total energy
-43.9129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_339_spg12

Decomposition

Pr6Zn4Pd13 PrZnPd PrPd

Computed at

2022-01-30 07:24:54.292515

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: agm003339697).

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 agm003339697
data_agm003339697
_cell_length_a     4.37324
_cell_length_b     5.58320
_cell_length_c     8.90229
_cell_angle_alpha  97.01467
_cell_angle_beta   90.00000
_cell_angle_gamma  113.05677
_cell_volume       198.23122
_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 0.37689 0.75378 0.61959 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62311 0.24622 0.38041 1.00000
  Zn1 Zn 0.31899 0.63799 0.21705 1.00000
  Zn2 Zn 0.68101 0.36201 0.78295 1.00000
  Pd1 Pd 0.71814 0.43628 0.08704 1.00000
  Pd2 Pd 0.08559 0.17118 0.63792 1.00000
  Pd3 Pd 0.91441 0.82882 0.36208 1.00000
  Pd4 Pd 0.28186 0.56372 0.91296 1.00000
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