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Ce5(H2Pb)2

Alexandria ALEX

Alex-ID: agm005652903 · Space group: Fmmm (#69)

Basic Information

Formula
Ce5(H2Pb)2
Alex-ID
agm005652903
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
220.91
ų
Cell a
6.5694
Å
Cell b
6.1951
Å
Cell c
7.1954
Å
α angle
75.99
°
β angle
62.84
°
γ angle
57.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(H2Pb)2
Ce
5.00 · 45.5%
H
4.00 · 36.4%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.3276
eV/atom
Corrected total energy
-53.6481
eV
Raw total energy
-53.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
25.1699
Total magnetisation
6.2015
μB

Additional Information

Prototype ID

A2B4C5_382_spg69

Decomposition

CeH2 Ce3Pb Ce2H2Pb

Computed at

2023-06-21 15:02:05.954996

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: agm005652903).

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 agm005652903
data_agm005652903
_cell_length_a     6.56935
_cell_length_b     6.19509
_cell_length_c     7.19541
_cell_angle_alpha  75.99319
_cell_angle_beta   62.83878
_cell_angle_gamma  57.98057
_cell_volume       220.90738
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.25000 0.50000 0.50000 1.00000
  Ce5 Ce 0.75000 0.50000 0.50000 1.00000
  H1 H 0.79954 0.64820 0.75272 1.00000
  H2 H 0.20046 0.35180 0.24728 1.00000
  H3 H 0.55226 0.64820 0.24728 1.00000
  H4 H 0.44774 0.35180 0.75272 1.00000
  Pb1 Pb 0.87144 0.00000 0.25712 1.00000
  Pb2 Pb 0.12856 1.00000 0.74288 1.00000
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