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Ce(H2Pd)2

Alexandria ALEX

Alex-ID: agm006420195 · Space group: I-42d (#122)

Basic Information

Formula
Ce(H2Pd)2
Alex-ID
agm006420195
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
153.21
ų
Cell a
6.0914
Å
Cell b
6.0914
Å
Cell c
6.0914
Å
α angle
99.47
°
β angle
99.47
°
γ angle
132.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(H2Pd)2
Ce
2.00 · 14.3%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.3949
eV/atom
Corrected total energy
-64.0859
eV
Raw total energy
-64.0859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.1034
Total magnetisation
1.5056
μB

Additional Information

Prototype ID

AB2C4_1036_spg15

Decomposition

CeH7Pd5 CeH4Pd CePd3

Computed at

2024-02-27 18:07:07.635946

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: agm006420195).

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 agm006420195
data_agm006420195
_cell_length_a     6.09143
_cell_length_b     6.09143
_cell_length_c     6.09143
_cell_angle_alpha  99.47282
_cell_angle_beta   99.47282
_cell_angle_gamma  132.13196
_cell_volume       153.20797
_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
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  H1 H 0.40678 0.57982 0.22402 1.00000
  H2 H 0.89420 0.17018 0.32696 1.00000
  H3 H 0.35580 0.18276 0.77598 1.00000
  H4 H 0.81724 0.59322 0.17304 1.00000
  H5 H 0.42018 0.64420 0.82696 1.00000
  H6 H 0.84322 0.56724 0.67304 1.00000
  H7 H 0.43276 0.10580 0.27598 1.00000
  H8 H 0.82982 0.15678 0.72402 1.00000
  Pd1 Pd 0.78592 0.37500 0.91092 1.00000
  Pd2 Pd 0.46408 0.87500 0.08908 1.00000
  Pd3 Pd 0.12500 0.21408 0.58908 1.00000
  Pd4 Pd 0.62500 0.53592 0.41092 1.00000
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