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GePbAu

Alexandria ALEX

Alex-ID: agm005693183 · Space group: P2_1/c (#14)

Basic Information

Formula
GePbAu
Alex-ID
agm005693183
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.90
ų
Cell a
6.4980
Å
Cell b
6.6349
Å
Cell c
6.9226
Å
α angle
90.00
°
β angle
100.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePbAu
Ge
4.00 · 33.3%
Pb
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.0124
eV/atom
Corrected total energy
-46.5610
eV
Raw total energy
-46.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1926
eV
DOS at Fermi level
5.8131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10824_spg14

Decomposition

PbAu Ge

Computed at

2023-06-17 11:42:37.586687

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: agm005693183).

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 agm005693183
data_agm005693183
_cell_length_a     6.49797
_cell_length_b     6.63490
_cell_length_c     6.92256
_cell_angle_alpha  89.99998
_cell_angle_beta   100.02335
_cell_angle_gamma  90.00000
_cell_volume       293.89968
_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 0.15994 0.42365 0.92816 1.00000
  Ge2 Ge 0.84006 0.57635 0.07184 1.00000
  Ge3 Ge 0.34006 0.92365 0.57184 1.00000
  Ge4 Ge 0.65994 0.07635 0.42816 1.00000
  Pb1 Pb 0.26098 0.96194 0.06909 1.00000
  Pb2 Pb 0.76098 0.53806 0.56909 1.00000
  Pb3 Pb 0.73902 0.03806 0.93091 1.00000
  Pb4 Pb 0.23902 0.46194 0.43091 1.00000
  Au1 Au 0.53875 0.34786 0.15809 1.00000
  Au2 Au 0.46125 0.65214 0.84191 1.00000
  Au3 Au 0.03875 0.15214 0.65809 1.00000
  Au4 Au 0.96125 0.84786 0.34191 1.00000
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