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CeH7Pd2

Alexandria ALEX

Alex-ID: agm006204583 · Space group: P1 (#1)

Basic Information

Formula
CeH7Pd2
Alex-ID
agm006204583
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.90
ų
Cell a
6.5812
Å
Cell b
4.7998
Å
Cell c
4.8342
Å
α angle
123.26
°
β angle
44.76
°
γ angle
112.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH7Pd2
H
7.00 · 70.0%
Ce
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.3015
eV/atom
Corrected total energy
-42.0123
eV
Raw total energy
-42.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
6.1390
Total magnetisation
1.0151
μB

Additional Information

Prototype ID

AB2C7_523_spg12

Decomposition

CeH7Pd5 CeH4Pd H4Pd

Computed at

2023-11-30 19:54:38

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: agm006204583).

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 agm006204583
data_agm006204583
_cell_length_a     6.58115
_cell_length_b     4.79982
_cell_length_c     4.83422
_cell_angle_alpha  123.26069
_cell_angle_beta   44.75977
_cell_angle_gamma  112.42849
_cell_volume       89.90266
_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
  H1 H 0.05785 0.93005 0.31450 1.00000
  H2 H 0.90536 0.79497 0.88332 1.00000
  H3 H 0.52687 0.62074 0.66754 1.00000
  H4 H 0.26113 0.41535 0.19340 1.00000
  H5 H 0.27995 0.87204 0.63637 1.00000
  H6 H 0.50493 0.09550 0.19974 1.00000
  H7 H 0.72073 0.27205 0.67569 1.00000
  Ce1 Ce 0.99986 0.36122 0.94697 1.00000
  Pd1 Pd 0.39956 0.01839 0.91331 1.00000
  Pd2 Pd 0.57614 0.67707 0.03732 1.00000
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