Navigation

HEAS Data Platform · Materials Science Database

CeH12Pd7

Alexandria ALEX

Alex-ID: agm006598014 · Space group: R-3m (#166)

Basic Information

Formula
CeH12Pd7
Alex-ID
agm006598014
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.04
ų
Cell a
5.9233
Å
Cell b
5.9233
Å
Cell c
5.9233
Å
α angle
92.82
°
β angle
92.82
°
γ angle
92.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH12Pd7
Ce
1.00 · 5.0%
H
12.00 · 60.0%
Pd
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-84.0687
eV
Raw total energy
-84.0687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7673
Total magnetisation
-0.8662
μB

Additional Information

Prototype ID

AB7C12_55_spg166

Decomposition

CeH7Pd5 H4Pd HPd

Computed at

2024-02-26 10:35:38

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: agm006598014).

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 agm006598014
data_agm006598014
_cell_length_a     5.92332
_cell_length_b     5.92332
_cell_length_c     5.92332
_cell_angle_alpha  92.82454
_cell_angle_beta   92.82454
_cell_angle_gamma  92.82454
_cell_volume       207.04104
_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 0.00000 0.00000 1.00000
  H1 H 0.87220 0.12780 0.50000 1.00000
  H2 H 0.87220 0.50000 0.12780 1.00000
  H3 H 0.47854 0.47854 0.19672 1.00000
  H4 H 0.52146 0.80328 0.52146 1.00000
  H5 H 0.50000 0.12780 0.87220 1.00000
  H6 H 0.80328 0.52146 0.52146 1.00000
  H7 H 0.19672 0.47854 0.47854 1.00000
  H8 H 0.50000 0.87220 0.12780 1.00000
  H9 H 0.47854 0.19672 0.47854 1.00000
  H10 H 0.52146 0.52146 0.80328 1.00000
  H11 H 0.12780 0.50000 0.87220 1.00000
  H12 H 0.12780 0.87220 0.50000 1.00000
  Pd1 Pd 0.83534 0.83534 0.49416 1.00000
  Pd2 Pd 0.16466 0.50584 0.16466 1.00000
  Pd3 Pd 0.50584 0.16466 0.16466 1.00000
  Pd4 Pd 0.50000 0.50000 0.50000 1.00000
  Pd5 Pd 0.49416 0.83534 0.83534 1.00000
  Pd6 Pd 0.83534 0.49416 0.83534 1.00000
  Pd7 Pd 0.16466 0.16466 0.50584 1.00000
Get direct link