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CeH6Pd3Pb

Alexandria ALEX

Alex-ID: agm006834049 · Space group: R3m (#160)

Basic Information

Formula
CeH6Pd3Pb
Alex-ID
agm006834049
Elements
4
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
129.19
ų
Cell a
5.0831
Å
Cell b
5.0831
Å
Cell c
5.0873
Å
α angle
84.08
°
β angle
95.92
°
γ angle
84.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH6Pd3Pb
Ce
1.00 · 9.1%
H
6.00 · 54.5%
Pd
3.00 · 27.3%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.1972
eV/atom
Corrected total energy
-46.8278
eV
Raw total energy
-46.8278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.6056
Total magnetisation
1.0917
μB

Additional Information

Prototype ID

ABC3D6_128_spg146

Decomposition

CeH4Pd H2Pd3Pb H6Pb PdPb

Computed at

2025-05-27 04:28:14

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: agm006834049).

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 agm006834049
data_agm006834049
_cell_length_a     5.08314
_cell_length_b     5.08314
_cell_length_c     5.08731
_cell_angle_alpha  84.08170
_cell_angle_beta   95.91830
_cell_angle_gamma  84.09963
_cell_volume       129.19246
_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 0.55340 0.44660 0.55727 1.00000
  H1 H 0.06912 0.28617 0.40486 1.00000
  H2 H 0.40346 0.93063 0.71622 1.00000
  H3 H 0.40408 0.28479 0.07098 1.00000
  H4 H 0.06937 0.59654 0.71622 1.00000
  H5 H 0.71383 0.93088 0.40486 1.00000
  H6 H 0.71521 0.59592 0.07098 1.00000
  Pd1 Pd 0.09100 0.90900 0.49179 1.00000
  Pd2 Pd 0.09171 0.50734 0.09258 1.00000
  Pd3 Pd 0.49266 0.90829 0.09258 1.00000
  Pb1 Pb 0.95157 0.04843 0.95110 1.00000
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