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InPbAu4

Alexandria ALEX

Alex-ID: agm005776809 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
InPbAu4
Alex-ID
agm005776809
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.76
ų
Cell a
5.4122
Å
Cell b
6.6244
Å
Cell c
8.4475
Å
α angle
113.08
°
β angle
107.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbAu4
In
2.00 · 16.7%
Pb
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-39.8085
eV
Raw total energy
-39.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
4.4270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3061_spg15

Decomposition

InPbAu2 PbAu2 In3Au10

Computed at

2023-07-28 14:30:40.947178

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: agm005776809).

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 agm005776809
data_agm005776809
_cell_length_a     5.41215
_cell_length_b     6.62439
_cell_length_c     8.44747
_cell_angle_alpha  113.08484
_cell_angle_beta   107.80880
_cell_angle_gamma  89.99995
_cell_volume       262.76058
_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 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.75000 0.15805 1.00000 1.00000
  Pb2 Pb 0.25000 0.84195 0.00000 1.00000
  Au1 Au 0.92464 0.03069 0.32059 1.00000
  Au2 Au 0.42464 0.28990 0.32059 1.00000
  Au3 Au 0.11907 0.60277 0.21865 1.00000
  Au4 Au 0.61907 0.61587 0.21865 1.00000
  Au5 Au 0.88093 0.39723 0.78135 1.00000
  Au6 Au 0.38093 0.38413 0.78135 1.00000
  Au7 Au 0.07536 0.96931 0.67941 1.00000
  Au8 Au 0.57536 0.71010 0.67941 1.00000
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