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Pr3(AgPd2)2

Alexandria ALEX

Alex-ID: agm005647710 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(AgPd2)2
Alex-ID
agm005647710
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.29
ų
Cell a
4.5432
Å
Cell b
6.0577
Å
Cell c
8.8627
Å
α angle
112.87
°
β angle
90.00
°
γ angle
112.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(AgPd2)2
Pr
3.00 · 33.3%
Ag
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.5793
eV/atom
Corrected total energy
-46.0393
eV
Raw total energy
-46.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Pr2AgPd5 Pr3Pd5 PrAgPd

Computed at

2023-06-30 21:50:35.732389

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: agm005647710).

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 agm005647710
data_agm005647710
_cell_length_a     4.54322
_cell_length_b     6.05768
_cell_length_c     8.86267
_cell_angle_alpha  112.86767
_cell_angle_beta   90.00000
_cell_angle_gamma  112.02409
_cell_volume       205.28761
_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 0.63945 0.27891 0.69469 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.36055 0.72109 0.30531 1.00000
  Ag1 Ag 0.66856 0.33711 0.33710 1.00000
  Ag2 Ag 0.33144 0.66289 0.66290 1.00000
  Pd1 Pd 0.71803 0.43605 0.06097 1.00000
  Pd2 Pd 0.28197 0.56395 0.93903 1.00000
  Pd3 Pd 0.93614 0.87227 0.60190 1.00000
  Pd4 Pd 0.06386 0.12773 0.39810 1.00000
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