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In7Pb3Au2

Alexandria ALEX

Alex-ID: agm024264753 · Space group: P-1 (#2)

Basic Information

Formula
In7Pb3Au2
Alex-ID
agm024264753
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.12
ų
Cell a
6.2458
Å
Cell b
7.3540
Å
Cell c
7.1820
Å
α angle
89.73
°
β angle
93.51
°
γ angle
88.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Pb3Au2
In
7.00 · 58.3%
Pb
3.00 · 25.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-37.3519
eV
Raw total energy
-37.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1044_spg2

Decomposition

In2Au In Pb

Computed at

2025-05-16 13:44:22

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: agm024264753).

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 agm024264753
data_agm024264753
_cell_length_a     6.24575
_cell_length_b     7.35404
_cell_length_c     7.18198
_cell_angle_alpha  89.72678
_cell_angle_beta   93.50679
_cell_angle_gamma  88.34871
_cell_volume       329.11796
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.87851 0.59714 0.79772 1.00000
  In3 In 0.39336 0.71657 0.90356 1.00000
  In4 In 0.50332 0.05849 0.70218 1.00000
  In5 In 0.12149 0.40286 0.20228 1.00000
  In6 In 0.49668 0.94151 0.29782 1.00000
  In7 In 0.60664 0.28343 0.09644 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.93829 0.20806 0.54701 1.00000
  Pb3 Pb 0.06171 0.79194 0.45299 1.00000
  Au1 Au 0.25285 0.35621 0.82655 1.00000
  Au2 Au 0.74715 0.64379 0.17345 1.00000
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