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In4Pb8Au

Alexandria ALEX

Alex-ID: agm098045545 · Space group: Cm (#8)

Basic Information

Formula
In4Pb8Au
Alex-ID
agm098045545
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
390.58
ų
Cell a
5.1976
Å
Cell b
9.4607
Å
Cell c
9.5138
Å
α angle
120.19
°
β angle
90.01
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Pb8Au
In
4.00 · 30.8%
Pb
8.00 · 61.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-43.5114
eV
Raw total energy
-43.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1215_spg1

Decomposition

In2Au In Pb

Computed at

2025-06-16 04:42:52

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: agm098045545).

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 agm098045545
data_agm098045545
_cell_length_a     5.19760
_cell_length_b     9.46073
_cell_length_c     9.51385
_cell_angle_alpha  120.18895
_cell_angle_beta   90.00676
_cell_angle_gamma  102.93339
_cell_volume       390.57567
_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 0.08570 0.13524 0.06759 1.00000
  In2 In 0.89529 0.08472 0.54237 1.00000
  In3 In 0.06335 0.40491 0.95535 1.00000
  In4 In 0.06327 0.40484 0.44953 1.00000
  Pb1 Pb 0.39089 0.07712 0.32597 1.00000
  Pb2 Pb 0.39103 0.07723 0.75121 1.00000
  Pb3 Pb 0.24026 0.73072 0.36538 1.00000
  Pb4 Pb 0.16157 0.68368 0.84185 1.00000
  Pb5 Pb 0.62216 0.44159 0.22079 1.00000
  Pb6 Pb 0.54990 0.41527 0.70762 1.00000
  Pb7 Pb 0.73989 0.77137 0.13130 1.00000
  Pb8 Pb 0.73995 0.77142 0.64008 1.00000
  Au1 Au 0.55676 0.00189 0.00095 1.00000
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