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PrDyZn2Pd5

Alexandria ALEX

Alex-ID: agm005171984 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrDyZn2Pd5
Alex-ID
agm005171984
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.84
ų
Cell a
4.2028
Å
Cell b
4.2028
Å
Cell c
9.4454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyZn2Pd5
Pr
1.00 · 11.1%
Dy
1.00 · 11.1%
Zn
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.6438
eV/atom
Corrected total energy
-43.7028
eV
Raw total energy
-43.7028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

PrZn3Pd2 Dy2ZnPd5 Pr6Zn4Pd13 ZnPd

Computed at

2023-01-19 22:23:52.903179

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: agm005171984).

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 agm005171984
data_agm005171984
_cell_length_a     4.20279
_cell_length_b     4.20279
_cell_length_c     9.44538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.83790
_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 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.12724 1.00000
  Zn2 Zn 0.50000 0.50000 0.87276 1.00000
  Pd1 Pd 0.00000 0.50000 0.27055 1.00000
  Pd2 Pd 0.50000 0.00000 0.27055 1.00000
  Pd3 Pd 0.00000 0.50000 0.72945 1.00000
  Pd4 Pd 0.50000 0.00000 0.72945 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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