Navigation

HEAS Data Platform · Materials Science Database

IrPb

Alexandria ALEX

Alex-ID: agm005453283 · Space group: Cm (#8)

Basic Information

Formula
IrPb
Alex-ID
agm005453283
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.81
ų
Cell a
6.8429
Å
Cell b
6.8429
Å
Cell c
6.8936
Å
α angle
62.63
°
β angle
62.63
°
γ angle
26.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPb
Ir
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3963
eV/atom
Formation energy
0.3963
eV/atom
Corrected total energy
-35.3300
eV
Raw total energy
-35.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1496_spg8

Decomposition

Pb Ir

Computed at

2023-03-21 07:30:29.952606

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: agm005453283).

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 agm005453283
data_agm005453283
_cell_length_a     6.84285
_cell_length_b     6.84285
_cell_length_c     6.89361
_cell_angle_alpha  62.63305
_cell_angle_beta   62.63305
_cell_angle_gamma  26.46640
_cell_volume       126.80863
_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 0.03381 0.03381 0.00626 1.00000
  Ir2 Ir 0.33834 0.33834 0.25842 1.00000
  Ir3 Ir 0.43817 0.43817 0.80837 1.00000
  Pb1 Pb 0.67068 0.67068 0.60156 1.00000
  Pb2 Pb 0.95685 0.95685 0.45328 1.00000
  Pb3 Pb 0.72882 0.72882 0.03878 1.00000
Get direct link