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Ce4IrPb

Alexandria ALEX

Alex-ID: agm005808864 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce4IrPb
Alex-ID
agm005808864
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
327.68
ų
Cell a
5.7949
Å
Cell b
6.6741
Å
Cell c
9.3204
Å
α angle
90.00
°
β angle
114.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4IrPb
Ce
8.00 · 66.7%
Ir
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.4114
eV/atom
Corrected total energy
-77.5469
eV
Raw total energy
-77.5469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
37.6832
Total magnetisation
6.1659
μB

Additional Information

Prototype ID

ABC4_1302_spg11

Decomposition

Ce5Ir3 Ce5IrPb2 Ce3Pb

Computed at

2023-07-27 22:56:34.559259

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: agm005808864).

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 agm005808864
data_agm005808864
_cell_length_a     5.79485
_cell_length_b     6.67407
_cell_length_c     9.32045
_cell_angle_alpha  90.00000
_cell_angle_beta   114.62883
_cell_angle_gamma  90.00000
_cell_volume       327.67732
_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 0.60698 0.25000 0.45253 1.00000
  Ce2 Ce 0.39302 0.75000 0.54747 1.00000
  Ce3 Ce 0.66423 0.25000 0.87004 1.00000
  Ce4 Ce 0.33577 0.75000 0.12996 1.00000
  Ce5 Ce 0.92567 0.03437 0.26722 1.00000
  Ce6 Ce 0.07433 0.53437 0.73278 1.00000
  Ce7 Ce 0.92567 0.46563 0.26722 1.00000
  Ce8 Ce 0.07433 0.96563 0.73278 1.00000
  Ir1 Ir 0.25557 0.25000 0.57396 1.00000
  Ir2 Ir 0.74443 0.75000 0.42604 1.00000
  Pb1 Pb 0.29892 0.25000 0.07317 1.00000
  Pb2 Pb 0.70108 0.75000 0.92683 1.00000
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