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Ge2Pd5Pb2

Alexandria ALEX

Alex-ID: agm003316622 · Space group: C2/m (#12)

Basic Information

Formula
Ge2Pd5Pb2
Alex-ID
agm003316622
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.06
ų
Cell a
4.5574
Å
Cell b
7.6374
Å
Cell c
7.3349
Å
α angle
126.68
°
β angle
90.00
°
γ angle
107.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Pd5Pb2
Ge
2.00 · 22.2%
Pd
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.2537
eV/atom
Corrected total energy
-44.8987
eV
Raw total energy
-44.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
3.1255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_113_spg12

Decomposition

GePd2 PdPb2

Computed at

2022-01-19 20:50:33.437961

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: agm003316622).

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 agm003316622
data_agm003316622
_cell_length_a     4.55739
_cell_length_b     7.63744
_cell_length_c     7.33485
_cell_angle_alpha  126.67657
_cell_angle_beta   90.00000
_cell_angle_gamma  107.35904
_cell_volume       190.06241
_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 0.10651 0.21302 0.83817 1.00000
  Ge2 Ge 0.89349 0.78698 0.16183 1.00000
  Pd1 Pd 0.31649 0.63299 0.00203 1.00000
  Pd2 Pd 0.68351 0.36701 0.99797 1.00000
  Pd3 Pd 0.10564 0.21128 0.50376 1.00000
  Pd4 Pd 0.89436 0.78872 0.49624 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.36109 0.72219 0.67791 1.00000
  Pb2 Pb 0.63891 0.27781 0.32209 1.00000
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