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IrPb2Cl

Alexandria ALEX

Alex-ID: agm002815744 · Space group: I-42d (#122)

Basic Information

Formula
IrPb2Cl
Alex-ID
agm002815744
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
278.87
ų
Cell a
6.6742
Å
Cell b
6.6742
Å
Cell c
7.8399
Å
α angle
64.81
°
β angle
64.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPb2Cl
Pb
4.00 · 50.0%
Ir
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5326
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-35.4801
eV
Raw total energy
-35.4801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
0.6526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

PbCl2 Ir Pb

Computed at

2016-12-28 15:54:03

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: agm002815744).

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 agm002815744
data_agm002815744
_cell_length_a     6.67424
_cell_length_b     6.67424
_cell_length_c     7.83991
_cell_angle_alpha  64.80769
_cell_angle_beta   64.80769
_cell_angle_gamma  90.00000
_cell_volume       278.86822
_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
  Pb1 Pb 0.68025 0.12500 0.25000 1.00000
  Pb2 Pb 0.06975 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.31975 0.75000 1.00000
  Pb4 Pb 0.87500 0.93025 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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