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CsIr3Pb5

Alexandria ALEX

Alex-ID: agm072528087 · Space group: P6/mmm (#191)

Basic Information

Formula
CsIr3Pb5
Alex-ID
agm072528087
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
271.22
ų
Cell a
5.7625
Å
Cell b
5.7625
Å
Cell c
9.4312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIr3Pb5
Cs
1.00 · 11.1%
Ir
3.00 · 33.3%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
0.0661
eV/atom
Corrected total energy
-45.3866
eV
Raw total energy
-45.3866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
4.5195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Cs4Pb9 Pb Ir

Computed at

2024-09-24 04:02:22.879239

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: agm072528087).

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 agm072528087
data_agm072528087
_cell_length_a     5.76246
_cell_length_b     5.76246
_cell_length_c     9.43125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.21633
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.66667 0.33333 0.74419 1.00000
  Pb3 Pb 0.33333 0.66667 0.25581 1.00000
  Pb4 Pb 0.33333 0.66667 0.74419 1.00000
  Pb5 Pb 0.66667 0.33333 0.25581 1.00000
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