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Ge2Pb3Au7

Alexandria ALEX

Alex-ID: agm025484879 · Space group: R-3m (#166)

Basic Information

Formula
Ge2Pb3Au7
Alex-ID
agm025484879
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.80
ų
Cell a
9.7836
Å
Cell b
9.7836
Å
Cell c
9.7836
Å
α angle
34.13
°
β angle
34.13
°
γ angle
34.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Pb3Au7
Ge
2.00 · 16.7%
Pb
3.00 · 25.0%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-43.3235
eV
Raw total energy
-43.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PbAu2 Ge Au

Computed at

2025-05-16 08:54:23

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: agm025484879).

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 agm025484879
data_agm025484879
_cell_length_a     9.78357
_cell_length_b     9.78357
_cell_length_c     9.78357
_cell_angle_alpha  34.12739
_cell_angle_beta   34.12739
_cell_angle_gamma  34.12739
_cell_volume       262.80010
_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 0.33130 0.33130 0.33130 1.00000
  Ge2 Ge 0.66870 0.66870 0.66870 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.14378 0.14378 0.14378 1.00000
  Pb3 Pb 0.85622 0.85622 0.85622 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.08024 0.58295 0.58295 1.00000
  Au3 Au 0.58295 0.58295 0.08024 1.00000
  Au4 Au 0.58295 0.08024 0.58295 1.00000
  Au5 Au 0.91976 0.41705 0.41705 1.00000
  Au6 Au 0.41705 0.91976 0.41705 1.00000
  Au7 Au 0.41705 0.41705 0.91976 1.00000
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