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CeFe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007728097 · Space group: P-3 (#147)

Basic Information

Formula
CeFe(H4Pd)2
Alex-ID
agm007728097
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
103.15
ų
Cell a
4.4373
Å
Cell b
4.4264
Å
Cell c
6.0460
Å
α angle
89.79
°
β angle
90.40
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeFe(H4Pd)2
Ce
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.2004
eV/atom
Corrected total energy
-53.1053
eV
Raw total energy
-53.1053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.6099
Total magnetisation
1.4873
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

CeFeH5 CeH7Pd5 H4Pd FeH

Computed at

2025-05-28 04:48:21

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: agm007728097).

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 agm007728097
data_agm007728097
_cell_length_a     4.43727
_cell_length_b     4.42641
_cell_length_c     6.04602
_cell_angle_alpha  89.79299
_cell_angle_beta   90.39502
_cell_angle_gamma  119.70007
_cell_volume       103.14829
_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 0.99997 0.00002 0.50000 1.00000
  Fe1 Fe 0.00004 0.00001 0.00002 1.00000
  H1 H 0.92358 0.24629 0.83387 1.00000
  H2 H 0.32405 0.07919 0.83784 1.00000
  H3 H 0.75823 0.67570 0.83598 1.00000
  H4 H 0.24179 0.32431 0.16398 1.00000
  H5 H 0.66546 0.33255 0.44754 1.00000
  H6 H 0.33440 0.66750 0.55249 1.00000
  H7 H 0.07645 0.75374 0.16620 1.00000
  H8 H 0.67597 0.92079 0.16207 1.00000
  Pd1 Pd 0.33607 0.66633 0.84075 1.00000
  Pd2 Pd 0.66400 0.33364 0.15928 1.00000
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