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Ce4Ir2Pb

Alexandria ALEX

Alex-ID: agm003454602 · Space group: Cmcm (#63)

Basic Information

Formula
Ce4Ir2Pb
Alex-ID
agm003454602
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.11
ų
Cell a
4.2990
Å
Cell b
6.9598
Å
Cell c
13.8490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ir2Pb
Ce
8.00 · 57.1%
Ir
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.5545
eV/atom
Corrected total energy
-98.0946
eV
Raw total energy
-98.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
40.7252
Total magnetisation
5.0587
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Ce5Ir3 Ce5IrPb3 CeIr

Computed at

2022-02-28 18:20:39.487763

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: agm003454602).

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 agm003454602
data_agm003454602
_cell_length_a     4.29895
_cell_length_b     6.95982
_cell_length_c     13.84903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.98937
_cell_volume       394.10583
_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
  Ce1 Ce 0.76450 0.52899 0.11170 1.00000
  Ce2 Ce 0.76450 0.52899 0.38830 1.00000
  Ce3 Ce 0.23550 0.47101 0.88830 1.00000
  Ce4 Ce 0.23550 0.47101 0.61170 1.00000
  Ce5 Ce 0.92985 0.85969 0.75000 1.00000
  Ce6 Ce 0.07015 0.14031 0.25000 1.00000
  Ce7 Ce 0.50000 0.00000 0.00000 1.00000
  Ce8 Ce 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.12855 0.25709 0.44137 1.00000
  Ir2 Ir 0.87145 0.74291 0.94137 1.00000
  Ir3 Ir 0.12855 0.25709 0.05863 1.00000
  Ir4 Ir 0.87145 0.74291 0.55863 1.00000
  Pb1 Pb 0.61277 0.22555 0.75000 1.00000
  Pb2 Pb 0.38723 0.77445 0.25000 1.00000
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