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Ga2Pd12Pb5

Alexandria ALEX

Alex-ID: agm003370609 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Pd12Pb5
Alex-ID
agm003370609
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.93
ų
Cell a
5.7087
Å
Cell b
9.5607
Å
Cell c
9.6767
Å
α angle
128.84
°
β angle
90.00
°
γ angle
107.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Pd12Pb5
Ga
2.00 · 10.5%
Pd
12.00 · 63.2%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.2187
eV/atom
Corrected total energy
-91.0690
eV
Raw total energy
-91.0690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
7.2119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_103_spg12

Decomposition

PdPb GaPd2 Pd3Pb

Computed at

2022-02-06 20:39:20.532991

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: agm003370609).

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 agm003370609
data_agm003370609
_cell_length_a     5.70869
_cell_length_b     9.56071
_cell_length_c     9.67666
_cell_angle_alpha  128.84348
_cell_angle_beta   90.00000
_cell_angle_gamma  107.37050
_cell_volume       379.93144
_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 0.75208 1.00000 0.00000 1.00000
  Ga2 Ga 0.24792 0.00000 1.00000 1.00000
  Pd1 Pd 0.00782 0.01564 0.22365 1.00000
  Pd2 Pd 0.08047 0.66790 0.91895 1.00000
  Pd3 Pd 0.58743 0.66790 0.91895 1.00000
  Pd4 Pd 0.10468 0.70303 0.44342 1.00000
  Pd5 Pd 0.59834 0.70303 0.44342 1.00000
  Pd6 Pd 0.49826 0.99652 0.77681 1.00000
  Pd7 Pd 0.50174 0.00348 0.22319 1.00000
  Pd8 Pd 0.89532 0.29697 0.55658 1.00000
  Pd9 Pd 0.40166 0.29697 0.55658 1.00000
  Pd10 Pd 0.91953 0.33210 0.08105 1.00000
  Pd11 Pd 0.41257 0.33210 0.08105 1.00000
  Pd12 Pd 0.99218 0.98436 0.77635 1.00000
  Pb1 Pb 0.30192 0.60384 0.62768 1.00000
  Pb2 Pb 0.32758 0.65517 0.16362 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.67242 0.34483 0.83638 1.00000
  Pb5 Pb 0.69808 0.39616 0.37232 1.00000
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