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CeH12Pd5

Alexandria ALEX

Alex-ID: agm006565713 · Space group: C2/m (#12)

Basic Information

Formula
CeH12Pd5
Alex-ID
agm006565713
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.57
ų
Cell a
4.8476
Å
Cell b
6.4528
Å
Cell c
6.4774
Å
α angle
119.68
°
β angle
92.13
°
γ angle
92.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH12Pd5
Ce
1.00 · 5.6%
H
12.00 · 66.7%
Pd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.1674
eV/atom
Corrected total energy
-73.7887
eV
Raw total energy
-73.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.8127
Total magnetisation
1.0713
μB

Additional Information

Prototype ID

AB5C12_293_spg12

Decomposition

CeH7Pd5 CeH4Pd H4Pd

Computed at

2024-02-26 10:35:34

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: agm006565713).

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 agm006565713
data_agm006565713
_cell_length_a     4.84760
_cell_length_b     6.45279
_cell_length_c     6.47740
_cell_angle_alpha  119.67842
_cell_angle_beta   92.13381
_cell_angle_gamma  92.03894
_cell_volume       175.57416
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.68620 0.18175 0.18277 1.00000
  H2 H 0.31380 0.81825 0.81723 1.00000
  H3 H 0.71097 0.50601 0.03540 1.00000
  H4 H 0.28903 0.49399 0.96460 1.00000
  H5 H 0.28869 0.96426 0.49393 1.00000
  H6 H 0.71131 0.03574 0.50607 1.00000
  H7 H 0.50048 0.60998 0.38991 1.00000
  H8 H 0.49952 0.39002 0.61009 1.00000
  H9 H 0.09290 0.28872 0.06469 1.00000
  H10 H 0.90710 0.71128 0.93531 1.00000
  H11 H 0.90761 0.93837 0.71326 1.00000
  H12 H 0.09239 0.06163 0.28674 1.00000
  Pd1 Pd 0.45862 0.10343 0.35590 1.00000
  Pd2 Pd 0.54138 0.89657 0.64410 1.00000
  Pd3 Pd 0.54055 0.64412 0.89621 1.00000
  Pd4 Pd 0.45945 0.35588 0.10379 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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