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Ge2PbAu3

Alexandria ALEX

Alex-ID: agm005669347 · Space group: Pmmn (#59)

Basic Information

Formula
Ge2PbAu3
Alex-ID
agm005669347
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
269.90
ų
Cell a
3.9284
Å
Cell b
5.3739
Å
Cell c
12.7848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2PbAu3
Ge
4.00 · 33.3%
Pb
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-45.5533
eV
Raw total energy
-45.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.5854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1021_spg59

Decomposition

PbAu2 Ge Au

Computed at

2023-08-18 03:25:29.385083

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: agm005669347).

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 agm005669347
data_agm005669347
_cell_length_a     3.92844
_cell_length_b     5.37388
_cell_length_c     12.78484
_cell_angle_alpha  90.00159
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.90029
_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 0.25000 0.71864 0.93988 1.00000
  Ge2 Ge 0.75000 0.28136 0.06012 1.00000
  Ge3 Ge 0.75000 0.28131 0.43989 1.00000
  Ge4 Ge 0.25000 0.71869 0.56011 1.00000
  Pb1 Pb 0.25000 0.61221 0.24999 1.00000
  Pb2 Pb 0.75000 0.38779 0.75001 1.00000
  Au1 Au 0.75000 0.11250 0.25000 1.00000
  Au2 Au 0.25000 0.88750 0.75000 1.00000
  Au3 Au 0.75000 0.77583 0.07386 1.00000
  Au4 Au 0.25000 0.22417 0.92614 1.00000
  Au5 Au 0.25000 0.22422 0.57388 1.00000
  Au6 Au 0.75000 0.77578 0.42612 1.00000
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