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HEAS Data Platform · Materials Science Database

Ir3Pb

Alexandria ALEX

Alex-ID: agm005497579 · Space group: Cmcm (#63)

Basic Information

Formula
Ir3Pb
Alex-ID
agm005497579
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.11
ų
Cell a
5.7909
Å
Cell b
5.7909
Å
Cell c
4.5670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Pb
Ir
6.00 · 75.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4481
eV/atom
Formation energy
0.4481
eV/atom
Corrected total energy
-56.9976
eV
Raw total energy
-56.9976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
2.0912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1713_spg63

Decomposition

Pb Ir

Computed at

2023-03-18 23:33:28.296394

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: agm005497579).

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 agm005497579
data_agm005497579
_cell_length_a     5.79092
_cell_length_b     5.79092
_cell_length_c     4.56700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.87906
_cell_volume       134.10736
_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 0.17528 0.82472 0.75000 1.00000
  Ir2 Ir 0.82472 0.17528 0.25000 1.00000
  Ir3 Ir 0.69952 0.84794 0.75000 1.00000
  Ir4 Ir 0.30048 0.15206 0.25000 1.00000
  Ir5 Ir 0.84794 0.69952 0.25000 1.00000
  Ir6 Ir 0.15206 0.30048 0.75000 1.00000
  Pb1 Pb 0.66020 0.33980 0.75000 1.00000
  Pb2 Pb 0.33980 0.66020 0.25000 1.00000
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