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GaPb3Au2

Alexandria ALEX

Alex-ID: agm005753971 · Space group: C2/m (#12)

Basic Information

Formula
GaPb3Au2
Alex-ID
agm005753971
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.37
ų
Cell a
3.6440
Å
Cell b
8.5581
Å
Cell c
11.1373
Å
α angle
68.31
°
β angle
81.12
°
γ angle
78.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPb3Au2
Ga
2.00 · 16.7%
Pb
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-42.4813
eV
Raw total energy
-42.4813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
4.5552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1371_spg12

Decomposition

Pb2Au Ga2Au

Computed at

2023-08-18 01:53:34.884577

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: agm005753971).

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 agm005753971
data_agm005753971
_cell_length_a     3.64396
_cell_length_b     8.55808
_cell_length_c     11.13728
_cell_angle_alpha  68.31164
_cell_angle_beta   81.12323
_cell_angle_gamma  78.89392
_cell_volume       315.36893
_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
  Ga1 Ga 0.43744 0.48697 0.64050 1.00000
  Ga2 Ga 0.56256 0.51303 0.35950 1.00000
  Pb1 Pb 0.05112 0.10032 0.80083 1.00000
  Pb2 Pb 0.94888 0.89968 0.19917 1.00000
  Pb3 Pb 0.66365 0.70826 0.96338 1.00000
  Pb4 Pb 0.33635 0.29174 0.03662 1.00000
  Pb5 Pb 0.77226 0.84092 0.63198 1.00000
  Pb6 Pb 0.22774 0.15908 0.36802 1.00000
  Au1 Au 0.86651 0.46003 0.81535 1.00000
  Au2 Au 0.13349 0.53997 0.18465 1.00000
  Au3 Au 0.60541 0.22842 0.56353 1.00000
  Au4 Au 0.39459 0.77158 0.43647 1.00000
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