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Ce4In5Pb

Alexandria ALEX

Alex-ID: agm006133602 · Space group: Immm (#71)

Basic Information

Formula
Ce4In5Pb
Alex-ID
agm006133602
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
293.75
ų
Cell a
4.8577
Å
Cell b
8.1582
Å
Cell c
8.1582
Å
α angle
89.00
°
β angle
72.68
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4In5Pb
Ce
4.00 · 40.0%
In
5.00 · 50.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.2656
eV/atom
Corrected total energy
-43.9476
eV
Raw total energy
-43.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
29.2790
Total magnetisation
3.7949
μB

Additional Information

Prototype ID

AB4C5_438_spg71

Decomposition

CeIn Ce5Pb4 CeIn3

Computed at

2023-10-11 06:44:58

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: agm006133602).

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 agm006133602
data_agm006133602
_cell_length_a     4.85766
_cell_length_b     8.15817
_cell_length_c     8.15817
_cell_angle_alpha  88.99547
_cell_angle_beta   72.67944
_cell_angle_gamma  72.67944
_cell_volume       293.75082
_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 0.25000 0.28190 0.71810 1.00000
  Ce2 Ce 0.53969 0.21031 0.21031 1.00000
  Ce3 Ce 0.96031 0.78969 0.78969 1.00000
  Ce4 Ce 0.25000 0.71810 0.28190 1.00000
  In1 In 0.54216 0.52080 0.89488 1.00000
  In2 In 0.95784 0.10512 0.47920 1.00000
  In3 In 0.75000 0.50000 0.50000 1.00000
  In4 In 0.54216 0.89488 0.52080 1.00000
  In5 In 0.95784 0.47920 0.10512 1.00000
  Pb1 Pb 0.25000 0.00000 0.00000 1.00000
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