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Pr(AgPd2)2

Alexandria ALEX

Alex-ID: agm005943390 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(AgPd2)2
Alex-ID
agm005943390
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.35
ų
Cell a
5.4370
Å
Cell b
5.6090
Å
Cell c
5.6090
Å
α angle
75.83
°
β angle
60.81
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(AgPd2)2
Pr
1.00 · 14.3%
Ag
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.3861
eV/atom
Corrected total energy
-33.9602
eV
Raw total energy
-33.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Ag3Pd PrAgPd4 PrPd3

Computed at

2023-10-14 10:47:50

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: agm005943390).

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 agm005943390
data_agm005943390
_cell_length_a     5.43695
_cell_length_b     5.60897
_cell_length_c     5.60901
_cell_angle_alpha  75.83178
_cell_angle_beta   60.80677
_cell_angle_gamma  60.80637
_cell_volume       130.35091
_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 0.00003 0.00000 0.00000 1.00000
  Ag1 Ag 0.75046 0.50004 0.50004 1.00000
  Ag2 Ag 0.24951 0.49996 0.49996 1.00000
  Pd1 Pd 0.69699 0.60514 0.00053 1.00000
  Pd2 Pd 0.30299 0.39486 0.99947 1.00000
  Pd3 Pd 0.69703 0.00053 0.60509 1.00000
  Pd4 Pd 0.30298 0.99947 0.39491 1.00000
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