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Pa2Ga3Pd

Alexandria ALEX

Alex-ID: agm032160575 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Ga3Pd
Alex-ID
agm032160575
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.34
ų
Cell a
5.3157
Å
Cell b
5.3157
Å
Cell c
5.3149
Å
α angle
64.35
°
β angle
115.65
°
γ angle
115.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ga3Pd
Pa
2.00 · 33.3%
Ga
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.4542
eV/atom
Corrected total energy
-36.0032
eV
Raw total energy
-36.0032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.4672
Total magnetisation
1.2495
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pa7Ga PaGaPd PaGa3

Computed at

2025-04-13 16:00:31

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: agm032160575).

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 agm032160575
data_agm032160575
_cell_length_a     5.31565
_cell_length_b     5.31565
_cell_length_c     5.31493
_cell_angle_alpha  64.34538
_cell_angle_beta   115.65462
_cell_angle_gamma  115.64083
_cell_volume       116.33689
_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 0.60735 0.39265 0.39261 1.00000
  Pa2 Pa 0.39265 0.60735 0.60739 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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