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Pr2Ag5Pd4

Alexandria ALEX

Alex-ID: agm003365769 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Ag5Pd4
Alex-ID
agm003365769
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
233.49
ų
Cell a
5.5021
Å
Cell b
5.3608
Å
Cell c
9.6245
Å
α angle
81.56
°
β angle
73.39
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ag5Pd4
Pr
2.00 · 18.2%
Ag
5.00 · 45.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.3108
eV/atom
Corrected total energy
-48.0140
eV
Raw total energy
-48.0140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Pr2AgPd5 Pr14Ag51 Ag

Computed at

2022-02-05 11:07:55.299819

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: agm003365769).

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 agm003365769
data_agm003365769
_cell_length_a     5.50215
_cell_length_b     5.36083
_cell_length_c     9.62446
_cell_angle_alpha  81.56493
_cell_angle_beta   73.39082
_cell_angle_gamma  59.12410
_cell_volume       233.48626
_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 0.86729 0.00000 0.26541 1.00000
  Pr2 Pr 0.13271 1.00000 0.73459 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.25000 0.50000 0.50000 1.00000
  Ag5 Ag 0.75000 0.50000 0.50000 1.00000
  Pd1 Pd 0.46534 0.32406 0.74527 1.00000
  Pd2 Pd 0.53466 0.67594 0.25473 1.00000
  Pd3 Pd 0.21061 0.32406 0.25473 1.00000
  Pd4 Pd 0.78939 0.67594 0.74527 1.00000
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