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Pa3Ga8Pd3

Alexandria ALEX

Alex-ID: agm003376517 · Space group: Immm (#71)

Basic Information

Formula
Pa3Ga8Pd3
Alex-ID
agm003376517
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.37
ų
Cell a
4.3505
Å
Cell b
8.1203
Å
Cell c
8.1203
Å
α angle
72.76
°
β angle
74.46
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ga8Pd3
Pa
3.00 · 21.4%
Ga
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.4527
eV/atom
Corrected total energy
-74.6475
eV
Raw total energy
-74.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.3905
Total magnetisation
1.9796
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Pa4Ga12Pd Pa2Ga5Pd3 PaGaPd

Computed at

2022-02-09 00:05:54.047499

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: agm003376517).

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 agm003376517
data_agm003376517
_cell_length_a     4.35053
_cell_length_b     8.12027
_cell_length_c     8.12027
_cell_angle_alpha  72.75771
_cell_angle_beta   74.46178
_cell_angle_gamma  74.46178
_cell_volume       258.36680
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.80362 0.19638 0.19638 1.00000
  Pa3 Pa 0.19638 0.80362 0.80362 1.00000
  Ga1 Ga 0.63229 0.08458 0.65084 1.00000
  Ga2 Ga 0.36771 0.91542 0.34916 1.00000
  Ga3 Ga 0.63229 0.65084 0.08458 1.00000
  Ga4 Ga 0.36771 0.34916 0.91542 1.00000
  Ga5 Ga 0.84107 0.79055 0.52731 1.00000
  Ga6 Ga 0.15893 0.20945 0.47269 1.00000
  Ga7 Ga 0.84107 0.52731 0.79055 1.00000
  Ga8 Ga 0.15893 0.47269 0.20945 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.80375 0.19625 1.00000
  Pd3 Pd 0.00000 0.19625 0.80375 1.00000
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