Navigation

HEAS Data Platform · Materials Science Database

Pr4AgPd2

Alexandria ALEX

Alex-ID: agm003448239 · Space group: Cc (#9)

Basic Information

Formula
Pr4AgPd2
Alex-ID
agm003448239
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
391.51
ų
Cell a
7.2689
Å
Cell b
7.4192
Å
Cell c
8.7494
Å
α angle
108.04
°
β angle
107.38
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4AgPd2
Pr
8.00 · 57.1%
Ag
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.4661
eV/atom
Corrected total energy
-71.2703
eV
Raw total energy
-71.2703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.0575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Pr7Pd3 PrAg PrPd

Computed at

2022-02-18 19:14:08.777291

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: agm003448239).

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 agm003448239
data_agm003448239
_cell_length_a     7.26887
_cell_length_b     7.41919
_cell_length_c     8.74940
_cell_angle_alpha  108.03530
_cell_angle_beta   107.38049
_cell_angle_gamma  105.95932
_cell_volume       391.50779
_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 0.99002 0.24141 0.39068 1.00000
  Pr2 Pr 0.41001 0.50601 0.27820 1.00000
  Pr3 Pr 0.89644 0.65428 0.68216 1.00000
  Pr4 Pr 0.72969 0.13143 0.70054 1.00000
  Pr5 Pr 0.38320 0.97806 0.22192 1.00000
  Pr6 Pr 0.27938 0.18121 0.80028 1.00000
  Pr7 Pr 0.46379 0.72186 0.81693 1.00000
  Pr8 Pr 0.84899 0.60155 0.10938 1.00000
  Ag1 Ag 0.20450 0.78255 0.48480 1.00000
  Ag2 Ag 0.96945 0.04611 0.01515 1.00000
  Pd1 Pd 0.46690 0.33542 0.56470 1.00000
  Pd2 Pd 0.81784 0.86507 0.43158 1.00000
  Pd3 Pd 0.63735 0.18371 0.06834 1.00000
  Pd4 Pd 0.15246 0.52133 0.93533 1.00000
Get direct link