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Ga(Pd4Pb)2

Alexandria ALEX

Alex-ID: agm003530795 · Space group: Immm (#71)

Basic Information

Formula
Ga(Pd4Pb)2
Alex-ID
agm003530795
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.78
ų
Cell a
4.6245
Å
Cell b
5.9713
Å
Cell c
7.8624
Å
α angle
112.09
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(Pd4Pb)2
Ga
1.00 · 9.1%
Pd
8.00 · 72.7%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.2864
eV/atom
Corrected total energy
-55.1389
eV
Raw total energy
-55.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

GaPd2 Pd3Pb

Computed at

2022-03-15 07:57:37.157765

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: agm003530795).

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 agm003530795
data_agm003530795
_cell_length_a     4.62448
_cell_length_b     5.97131
_cell_length_c     7.86242
_cell_angle_alpha  112.08791
_cell_angle_beta   107.10284
_cell_angle_gamma  90.00000
_cell_volume       190.77881
_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
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.35817 0.60442 0.71635 1.00000
  Pd2 Pd 0.64279 0.89031 0.28558 1.00000
  Pd3 Pd 0.82304 0.82239 0.64607 1.00000
  Pd4 Pd 0.99972 0.24142 0.99944 1.00000
  Pd5 Pd 0.17696 0.17761 0.35393 1.00000
  Pd6 Pd 0.35721 0.10969 0.71442 1.00000
  Pd7 Pd 0.64183 0.39558 0.28365 1.00000
  Pd8 Pd 0.00028 0.75858 0.00056 1.00000
  Pb1 Pb 0.82382 0.32432 0.64765 1.00000
  Pb2 Pb 0.17618 0.67568 0.35235 1.00000
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