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GePd5Pb

Alexandria ALEX

Alex-ID: agm003758136 · Space group: C2/c (#15)

Basic Information

Formula
GePd5Pb
Alex-ID
agm003758136
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.21
ų
Cell a
9.5821
Å
Cell b
9.5821
Å
Cell c
9.3307
Å
α angle
32.02
°
β angle
32.02
°
γ angle
46.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePd5Pb
Ge
2.00 · 14.3%
Pd
10.00 · 71.4%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.2694
eV/atom
Corrected total energy
-72.3512
eV
Raw total energy
-72.3512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.9539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

GePd2 Pd3Pb

Computed at

2022-04-19 17:13:40.852949

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: agm003758136).

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 agm003758136
data_agm003758136
_cell_length_a     9.58209
_cell_length_b     9.58209
_cell_length_c     9.33070
_cell_angle_alpha  32.01713
_cell_angle_beta   32.01713
_cell_angle_gamma  46.63706
_cell_volume       239.21211
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.61918 0.97114 0.05555 1.00000
  Pd2 Pd 0.21486 0.57588 0.66602 1.00000
  Pd3 Pd 0.97114 0.61918 0.55555 1.00000
  Pd4 Pd 0.86511 0.13489 0.25000 1.00000
  Pd5 Pd 0.42412 0.78514 0.83398 1.00000
  Pd6 Pd 0.57588 0.21486 0.16602 1.00000
  Pd7 Pd 0.13489 0.86511 0.75000 1.00000
  Pd8 Pd 0.02886 0.38082 0.44445 1.00000
  Pd9 Pd 0.78514 0.42412 0.33398 1.00000
  Pd10 Pd 0.38082 0.02886 0.94445 1.00000
  Pb1 Pb 0.50823 0.49177 0.25000 1.00000
  Pb2 Pb 0.49177 0.50823 0.75000 1.00000
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