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GePb2Au5

Alexandria ALEX

Alex-ID: agm003468258 · Space group: P1 (#1)

Basic Information

Formula
GePb2Au5
Alex-ID
agm003468258
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
182.46
ų
Cell a
6.9481
Å
Cell b
5.8235
Å
Cell c
5.8553
Å
α angle
110.93
°
β angle
114.94
°
γ angle
101.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePb2Au5
Ge
1.00 · 12.5%
Pb
2.00 · 25.0%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-28.4730
eV
Raw total energy
-28.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_749_spg1

Decomposition

PbAu2 Ge Au

Computed at

2023-03-25 19:52:19.105190

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: agm003468258).

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 agm003468258
data_agm003468258
_cell_length_a     6.94811
_cell_length_b     5.82353
_cell_length_c     5.85529
_cell_angle_alpha  110.93017
_cell_angle_beta   114.93864
_cell_angle_gamma  101.64192
_cell_volume       182.45722
_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 0.03944 0.03183 0.06160 1.00000
  Pb1 Pb 0.17847 0.71637 0.42895 1.00000
  Pb2 Pb 0.84717 0.32187 0.60445 1.00000
  Au1 Au 0.68667 0.17139 0.97842 1.00000
  Au2 Au 0.30753 0.29818 0.95491 1.00000
  Au3 Au 0.67222 0.64731 0.95997 1.00000
  Au4 Au 0.35345 0.84170 0.06444 1.00000
  Au5 Au 0.69206 0.74835 0.50128 1.00000
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