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InPb4Au3

Alexandria ALEX

Alex-ID: agm006100690 · Space group: Cc (#9)

Basic Information

Formula
InPb4Au3
Alex-ID
agm006100690
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
437.94
ų
Cell a
6.9190
Å
Cell b
7.4257
Å
Cell c
10.5930
Å
α angle
111.60
°
β angle
90.00
°
γ angle
117.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPb4Au3
Pb
8.00 · 50.0%
Au
6.00 · 37.5%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0502
eV/atom
Corrected total energy
-55.6727
eV
Raw total energy
-55.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0631
eV
DOS at Fermi level
6.2598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1173_spg9

Decomposition

InPbAu2 Pb2Au In2Au

Computed at

2023-09-27 04:16:56.082596

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: agm006100690).

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 agm006100690
data_agm006100690
_cell_length_a     6.91903
_cell_length_b     7.42572
_cell_length_c     10.59296
_cell_angle_alpha  111.59665
_cell_angle_beta   90.00001
_cell_angle_gamma  117.76737
_cell_volume       437.93918
_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 0.23491 0.20255 0.95985 1.00000
  Pb2 Pb 0.96764 0.20255 0.45985 1.00000
  Pb3 Pb 0.48929 0.27016 0.56148 1.00000
  Pb4 Pb 0.78086 0.27016 0.06148 1.00000
  Pb5 Pb 0.13497 0.63473 0.86115 1.00000
  Pb6 Pb 0.49976 0.63473 0.36115 1.00000
  Pb7 Pb 0.09594 0.80994 0.58464 1.00000
  Pb8 Pb 0.71400 0.80994 0.08464 1.00000
  Au1 Au 0.64269 0.38987 0.85764 1.00000
  Au2 Au 0.74717 0.38987 0.35764 1.00000
  Au3 Au 0.37889 0.63204 0.63449 1.00000
  Au4 Au 0.25315 0.63204 0.13449 1.00000
  Au5 Au 0.80297 0.77751 0.79408 1.00000
  Au6 Au 0.97455 0.77751 0.29408 1.00000
  In1 In 0.75302 0.06294 0.69651 1.00000
  In2 In 0.30992 0.06294 0.19651 1.00000
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