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Ce(H3Pd2)2

Alexandria ALEX

Alex-ID: agm006517656 · Space group: P1 (#1)

Basic Information

Formula
Ce(H3Pd2)2
Alex-ID
agm006517656
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.11
ų
Cell a
5.2865
Å
Cell b
5.2624
Å
Cell c
4.9188
Å
α angle
118.93
°
β angle
112.55
°
γ angle
83.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(H3Pd2)2
Ce
1.00 · 9.1%
H
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-50.1855
eV
Raw total energy
-50.1855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
5.7739
Total magnetisation
0.7377
μB

Additional Information

Prototype ID

AB4C6_218_spg1

Decomposition

CeH7Pd5 CeH4Pd CePd3

Computed at

2024-02-28 17:03:49.128726

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: agm006517656).

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 agm006517656
data_agm006517656
_cell_length_a     5.28650
_cell_length_b     5.26235
_cell_length_c     4.91877
_cell_angle_alpha  118.92824
_cell_angle_beta   112.54751
_cell_angle_gamma  83.75358
_cell_volume       110.11029
_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 0.13897 0.03189 0.99785 1.00000
  H1 H 0.58140 0.44756 0.19608 1.00000
  H2 H 0.67603 0.92628 0.00217 1.00000
  H3 H 0.20378 0.01273 0.51335 1.00000
  H4 H 0.03566 0.46823 0.87650 1.00000
  H5 H 0.17712 0.55492 0.48178 1.00000
  H6 H 0.71763 0.96227 0.50350 1.00000
  Pd1 Pd 0.35084 0.40052 0.77121 1.00000
  Pd2 Pd 0.47822 0.77167 0.53520 1.00000
  Pd3 Pd 0.75904 0.25901 0.43297 1.00000
  Pd4 Pd 0.88116 0.66496 0.18939 1.00000
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