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In(PbAu)3

Alexandria ALEX

Alex-ID: agm003545271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In(PbAu)3
Alex-ID
agm003545271
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.07
ų
Cell a
7.0407
Å
Cell b
7.0407
Å
Cell c
7.3289
Å
α angle
89.09
°
β angle
89.09
°
γ angle
96.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(PbAu)3
In
2.00 · 14.3%
Pb
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-48.2093
eV
Raw total energy
-48.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
5.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

InPbAu2 Pb2Au

Computed at

2022-03-24 19:02:34.996500

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: agm003545271).

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 agm003545271
data_agm003545271
_cell_length_a     7.04074
_cell_length_b     7.04074
_cell_length_c     7.32887
_cell_angle_alpha  89.09006
_cell_angle_beta   89.09006
_cell_angle_gamma  96.22076
_cell_volume       361.06568
_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 0.76087 0.76087 0.82385 1.00000
  In2 In 0.23913 0.23913 0.17615 1.00000
  Pb1 Pb 0.58447 0.58447 0.30149 1.00000
  Pb2 Pb 0.16094 0.83906 0.50000 1.00000
  Pb3 Pb 0.83906 0.16094 0.50000 1.00000
  Pb4 Pb 0.25256 0.74744 0.00000 1.00000
  Pb5 Pb 0.74744 0.25256 0.00000 1.00000
  Pb6 Pb 0.41553 0.41553 0.69851 1.00000
  Au1 Au 0.89642 0.89642 0.17072 1.00000
  Au2 Au 0.00801 0.49375 0.72049 1.00000
  Au3 Au 0.49375 0.00801 0.72049 1.00000
  Au4 Au 0.99199 0.50625 0.27951 1.00000
  Au5 Au 0.50625 0.99199 0.27951 1.00000
  Au6 Au 0.10358 0.10358 0.82928 1.00000
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