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Pb7Au3

Alexandria ALEX

Alex-ID: agm007807501 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Pb7Au3
Alex-ID
agm007807501
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
560.76
ų
Cell a
9.7802
Å
Cell b
9.7802
Å
Cell c
6.7694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb7Au3
Pb
14.00 · 70.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0436
eV/atom
Corrected total energy
-72.4524
eV
Raw total energy
-72.4524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Pb2Au Pb

Computed at

2024-05-10 23:26:03.389581

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: agm007807501).

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 agm007807501
data_agm007807501
_cell_length_a     9.78023
_cell_length_b     9.78023
_cell_length_c     6.76938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       560.76003
_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
  Pb1 Pb 0.66667 0.33333 0.06234 1.00000
  Pb2 Pb 0.33333 0.66667 0.56234 1.00000
  Pb3 Pb 0.24959 0.12479 0.94465 1.00000
  Pb4 Pb 0.87521 0.75041 0.94465 1.00000
  Pb5 Pb 0.87521 0.12479 0.94465 1.00000
  Pb6 Pb 0.75041 0.87521 0.44465 1.00000
  Pb7 Pb 0.12479 0.24959 0.44465 1.00000
  Pb8 Pb 0.12479 0.87521 0.44465 1.00000
  Pb9 Pb 0.07955 0.53977 0.15786 1.00000
  Pb10 Pb 0.46023 0.92045 0.15786 1.00000
  Pb11 Pb 0.46023 0.53977 0.15786 1.00000
  Pb12 Pb 0.92045 0.46023 0.65786 1.00000
  Pb13 Pb 0.53977 0.07955 0.65786 1.00000
  Pb14 Pb 0.53977 0.46023 0.65786 1.00000
  Au1 Au 0.60494 0.80247 0.84604 1.00000
  Au2 Au 0.19753 0.39506 0.84604 1.00000
  Au3 Au 0.19753 0.80247 0.84604 1.00000
  Au4 Au 0.39506 0.19753 0.34604 1.00000
  Au5 Au 0.80247 0.60494 0.34604 1.00000
  Au6 Au 0.80247 0.19753 0.34604 1.00000
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