Navigation

HEAS Data Platform · Materials Science Database

IrPb3

Alexandria ALEX

Alex-ID: agm005489962 · Space group: I4/mmm (#139)

Basic Information

Formula
IrPb3
Alex-ID
agm005489962
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.46
ų
Cell a
9.6126
Å
Cell b
9.6126
Å
Cell c
9.6126
Å
α angle
151.29
°
β angle
151.29
°
γ angle
41.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPb3
Ir
2.00 · 25.0%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4477
eV/atom
Formation energy
0.4477
eV/atom
Corrected total energy
-36.3903
eV
Raw total energy
-36.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.2546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Pb Ir

Computed at

2023-03-19 00:10:24.509454

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: agm005489962).

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 agm005489962
data_agm005489962
_cell_length_a     9.61256
_cell_length_b     9.61256
_cell_length_c     9.61256
_cell_angle_alpha  151.29488
_cell_angle_beta   151.29488
_cell_angle_gamma  41.04392
_cell_volume       204.46240
_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 0.65282 0.65282 0.00000 1.00000
  Ir2 Ir 0.34718 0.34718 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.75000 0.25000 0.50000 1.00000
  Pb4 Pb 0.25000 0.75000 0.50000 1.00000
  Pb5 Pb 0.87630 0.87630 0.00000 1.00000
  Pb6 Pb 0.12370 0.12370 0.00000 1.00000
Get direct link