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Ce5RuPb5

Alexandria ALEX

Alex-ID: agm003672817 · Space group: Immm (#71)

Basic Information

Formula
Ce5RuPb5
Alex-ID
agm003672817
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.50
ų
Cell a
5.6815
Å
Cell b
9.6303
Å
Cell c
6.6049
Å
α angle
110.40
°
β angle
90.00
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5RuPb5
Ce
5.00 · 45.5%
Ru
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.2707
eV/atom
Corrected total energy
-60.4646
eV
Raw total energy
-60.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.0466
Total magnetisation
3.2468
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Ce5(RuPb2)2 Ce5Pb4 CePb2

Computed at

2022-04-09 17:53:01.007695

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: agm003672817).

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 agm003672817
data_agm003672817
_cell_length_a     5.68150
_cell_length_b     9.63032
_cell_length_c     6.60488
_cell_angle_alpha  110.40175
_cell_angle_beta   90.00000
_cell_angle_gamma  107.15633
_cell_volume       321.50281
_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 0.84922 0.69844 0.06458 1.00000
  Ce2 Ce 0.85067 0.70134 0.63535 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.14933 0.29866 0.36465 1.00000
  Ce5 Ce 0.15078 0.30156 0.93542 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.69098 0.38196 0.19156 1.00000
  Pb2 Pb 0.64059 0.28119 0.63949 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.35941 0.71881 0.36051 1.00000
  Pb5 Pb 0.30902 0.61804 0.80844 1.00000
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