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Pr3(GePd)4

Alexandria ALEX

Alex-ID: agm005693483 · Space group: Immm (#71)

Basic Information

Formula
Pr3(GePd)4
Alex-ID
agm005693483
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.80
ų
Cell a
4.3226
Å
Cell b
7.1889
Å
Cell c
8.3341
Å
α angle
115.55
°
β angle
105.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(GePd)4
Pr
3.00 · 27.3%
Ge
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.8541
eV/atom
Corrected total energy
-62.9875
eV
Raw total energy
-62.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pr(GePd)2 PrGePd

Computed at

2023-06-29 19:50:45.618149

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: agm005693483).

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 agm005693483
data_agm005693483
_cell_length_a     4.32264
_cell_length_b     7.18893
_cell_length_c     8.33412
_cell_angle_alpha  115.54981
_cell_angle_beta   105.03053
_cell_angle_gamma  90.00000
_cell_volume       223.79717
_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 0.12771 0.12771 0.25542 1.00000
  Pr2 Pr 0.87229 0.87229 0.74458 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.21658 0.71658 0.43316 1.00000
  Ge2 Ge 0.78342 0.28342 0.56684 1.00000
  Ge3 Ge 0.50000 0.81171 1.00000 1.00000
  Ge4 Ge 0.50000 0.18829 0.00000 1.00000
  Pd1 Pd 0.32312 0.12316 0.64624 1.00000
  Pd2 Pd 0.67688 0.47692 0.35376 1.00000
  Pd3 Pd 0.67688 0.87684 0.35376 1.00000
  Pd4 Pd 0.32312 0.52308 0.64624 1.00000
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