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IrPb5Au3

Alexandria ALEX

Alex-ID: agm072164841 · Space group: P1 (#1)

Basic Information

Formula
IrPb5Au3
Alex-ID
agm072164841
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
227.67
ų
Cell a
5.2943
Å
Cell b
5.7316
Å
Cell c
7.8244
Å
α angle
84.83
°
β angle
78.62
°
γ angle
99.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPb5Au3
Ir
1.00 · 11.1%
Pb
5.00 · 55.6%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
0.0698
eV/atom
Corrected total energy
-36.6069
eV
Raw total energy
-36.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0674
eV
DOS at Fermi level
4.1717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_961_spg8

Decomposition

Pb2Au PbAu Ir

Computed at

2024-09-24 14:18:38.886408

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: agm072164841).

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 agm072164841
data_agm072164841
_cell_length_a     5.29427
_cell_length_b     5.73155
_cell_length_c     7.82437
_cell_angle_alpha  84.82948
_cell_angle_beta   78.61788
_cell_angle_gamma  99.54798
_cell_volume       227.67081
_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
  Ir1 Ir 0.67865 0.81559 0.04624 1.00000
  Pb1 Pb 0.55196 0.78813 0.42046 1.00000
  Pb2 Pb 0.76590 0.33336 0.12071 1.00000
  Pb3 Pb 0.39222 0.52754 0.84255 1.00000
  Pb4 Pb 0.17634 0.91427 0.12252 1.00000
  Pb5 Pb 0.95068 0.04541 0.71145 1.00000
  Au1 Au 0.98375 0.59438 0.57463 1.00000
  Au2 Au 0.54824 0.25019 0.54051 1.00000
  Au3 Au 0.21339 0.35357 0.29515 1.00000
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