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PrAgPd

Alexandria ALEX

Alex-ID: agm015872065 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrAgPd
Alex-ID
agm015872065
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.58
ų
Cell a
5.5641
Å
Cell b
5.5641
Å
Cell c
5.8124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAgPd
Pr
2.00 · 33.3%
Ag
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.5514
eV/atom
Corrected total energy
-28.9643
eV
Raw total energy
-28.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
3.8374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_616_spg12

Decomposition

PrAgPd

Computed at

2025-04-13 23:42:26

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: agm015872065).

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 agm015872065
data_agm015872065
_cell_length_a     5.56413
_cell_length_b     5.56413
_cell_length_c     5.81244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.11285
_cell_volume       135.57744
_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 0.80311 0.19689 0.25000 1.00000
  Pr2 Pr 0.19689 0.80311 0.75000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.89351 0.10649 0.75000 1.00000
  Pd2 Pd 0.10649 0.89351 0.25000 1.00000
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