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IrPb5

Alexandria ALEX

Alex-ID: agm005463490 · Space group: Amm2 (#38)

Basic Information

Formula
IrPb5
Alex-ID
agm005463490
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
167.57
ų
Cell a
7.8952
Å
Cell b
7.8952
Å
Cell c
5.2596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPb5
Ir
1.00 · 16.7%
Pb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
0.2483
eV/atom
Corrected total energy
-25.9130
eV
Raw total energy
-25.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_340_spg38

Decomposition

Pb Ir

Computed at

2023-03-21 07:46:10.105315

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: agm005463490).

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 agm005463490
data_agm005463490
_cell_length_a     7.89521
_cell_length_b     7.89521
_cell_length_c     5.25957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.26219
_cell_volume       167.56838
_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 0.99311 0.00689 0.00000 1.00000
  Pb1 Pb 0.34895 0.65105 0.00000 1.00000
  Pb2 Pb 0.61953 0.38047 0.00000 1.00000
  Pb3 Pb 0.46473 0.53527 0.50000 1.00000
  Pb4 Pb 0.78911 0.21089 0.50000 1.00000
  Pb5 Pb 0.11792 0.88208 0.50000 1.00000
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