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GaPb4Au5

Alexandria ALEX

Alex-ID: agm006124405 · Space group: I4mm (#107)

Basic Information

Formula
GaPb4Au5
Alex-ID
agm006124405
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
238.25
ų
Cell a
5.0037
Å
Cell b
7.3398
Å
Cell c
7.3399
Å
α angle
83.33
°
β angle
70.07
°
γ angle
70.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPb4Au5
Ga
1.00 · 10.0%
Pb
4.00 · 40.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-34.9435
eV
Raw total energy
-34.9435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

PbAu GaAu

Computed at

2023-10-11 01:37:18

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: agm006124405).

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 agm006124405
data_agm006124405
_cell_length_a     5.00370
_cell_length_b     7.33985
_cell_length_c     7.33985
_cell_angle_alpha  83.32806
_cell_angle_beta   70.07083
_cell_angle_gamma  70.07083
_cell_volume       238.24683
_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 0.16068 1.00000 1.00000 1.00000
  Pb1 Pb 0.75428 0.70347 0.70344 1.00000
  Pb2 Pb 0.45771 0.29656 0.70347 1.00000
  Pb3 Pb 0.45774 0.70344 0.29653 1.00000
  Pb4 Pb 0.16118 0.29653 0.29656 1.00000
  Au1 Au 0.14569 0.62879 0.00001 1.00000
  Au2 Au 0.14570 0.99999 0.62879 1.00000
  Au3 Au 0.77447 0.00001 0.37121 1.00000
  Au4 Au 0.77448 0.37121 0.99999 1.00000
  Au5 Au 0.65777 0.00000 0.00000 1.00000
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