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Pa(GePd3)2

Alexandria ALEX

Alex-ID: agm005657077 · Space group: Immm (#71)

Basic Information

Formula
Pa(GePd3)2
Alex-ID
agm005657077
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.36
ų
Cell a
4.7076
Å
Cell b
6.2492
Å
Cell c
6.2492
Å
α angle
73.01
°
β angle
67.89
°
γ angle
67.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(GePd3)2
Pa
1.00 · 11.1%
Ge
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-54.1169
eV
Raw total energy
-54.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

Pa3Ge4Pd7 GePd2 PaPd3

Computed at

2023-07-07 06:22:33.665757

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: agm005657077).

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 agm005657077
data_agm005657077
_cell_length_a     4.70761
_cell_length_b     6.24924
_cell_length_c     6.24924
_cell_angle_alpha  73.01499
_cell_angle_beta   67.89093
_cell_angle_gamma  67.89096
_cell_volume       155.36007
_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
  Pa1 Pa 1.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.34399 0.65646 0.65646 1.00000
  Ge2 Ge 0.65601 0.34354 0.34354 1.00000
  Pd1 Pd 0.17334 0.13726 0.51584 1.00000
  Pd2 Pd 0.82666 0.86274 0.48416 1.00000
  Pd3 Pd 0.82666 0.48416 0.86274 1.00000
  Pd4 Pd 0.50000 0.79397 0.20603 1.00000
  Pd5 Pd 0.50000 0.20603 0.79397 1.00000
  Pd6 Pd 0.17334 0.51584 0.13726 1.00000
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