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IrPb2Cl7

Alexandria ALEX

Alex-ID: agm012393412 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
IrPb2Cl7
Alex-ID
agm012393412
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
597.84
ų
Cell a
7.6220
Å
Cell b
7.6220
Å
Cell c
10.7700
Å
α angle
78.09
°
β angle
101.91
°
γ angle
95.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPb2Cl7
Ir
2.00 · 10.0%
Pb
4.00 · 20.0%
Cl
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.2868
eV/atom
Corrected total energy
-75.8448
eV
Raw total energy
-75.8448
eV

Electronic Structure

Indirect band gap
1.8764
eV
Direct band gap
2.0520
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_343_spg15

Decomposition

PbCl2 IrCl3

Computed at

2025-01-17 20:55:45

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: agm012393412).

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 agm012393412
data_agm012393412
_cell_length_a     7.62203
_cell_length_b     7.62203
_cell_length_c     10.76998
_cell_angle_alpha  78.08793
_cell_angle_beta   101.91207
_cell_angle_gamma  95.90757
_cell_volume       597.83731
_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 0.33536 0.33536 0.25000 1.00000
  Ir2 Ir 0.66464 0.66464 0.75000 1.00000
  Pb1 Pb 0.52080 0.81040 0.34873 1.00000
  Pb2 Pb 0.18960 0.47920 0.84873 1.00000
  Pb3 Pb 0.81040 0.52080 0.15127 1.00000
  Pb4 Pb 0.47920 0.18960 0.65127 1.00000
  Cl1 Cl 0.51353 0.15753 0.17628 1.00000
  Cl2 Cl 0.84247 0.48647 0.67628 1.00000
  Cl3 Cl 0.59397 0.40132 0.89401 1.00000
  Cl4 Cl 0.27047 0.08275 0.40796 1.00000
  Cl5 Cl 0.83030 0.83030 0.25000 1.00000
  Cl6 Cl 0.59868 0.40603 0.39401 1.00000
  Cl7 Cl 0.08275 0.27047 0.09204 1.00000
  Cl8 Cl 0.91725 0.72953 0.90796 1.00000
  Cl9 Cl 0.40132 0.59397 0.60599 1.00000
  Cl10 Cl 0.16970 0.16970 0.75000 1.00000
  Cl11 Cl 0.72953 0.91725 0.59204 1.00000
  Cl12 Cl 0.40603 0.59868 0.10599 1.00000
  Cl13 Cl 0.15753 0.51353 0.32372 1.00000
  Cl14 Cl 0.48647 0.84247 0.82372 1.00000
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