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CaH7Pd5

Alexandria ALEX

Alex-ID: agm006569657 · Space group: F-43m (#216)

Basic Information

Formula
CaH7Pd5
Alex-ID
agm006569657
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
130.79
ų
Cell a
5.7108
Å
Cell b
5.7308
Å
Cell c
5.7331
Å
α angle
89.96
°
β angle
120.46
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH7Pd5
Ca
1.00 · 7.7%
H
7.00 · 53.8%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-54.8856
eV
Raw total energy
-54.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_4_spg160

Decomposition

HPd CaH3Pd

Computed at

2024-05-14 01:07:30.188868

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: agm006569657).

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 agm006569657
data_agm006569657
_cell_length_a     5.71083
_cell_length_b     5.73077
_cell_length_c     5.73312
_cell_angle_alpha  89.95819
_cell_angle_beta   120.46303
_cell_angle_gamma  120.49190
_cell_volume       130.78696
_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
  Ca1 Ca 0.80777 0.79023 0.97918 1.00000
  H1 H 0.31143 0.30833 0.00106 1.00000
  H2 H 0.30909 0.30711 0.46472 1.00000
  H3 H 0.83295 0.29822 0.99304 1.00000
  H4 H 0.30723 0.76991 0.99883 1.00000
  H5 H 0.78245 0.77620 0.46992 1.00000
  H6 H 0.30267 0.76825 0.45944 1.00000
  H7 H 0.80761 0.28647 0.48246 1.00000
  Pd1 Pd 0.05940 0.66633 0.60648 1.00000
  Pd2 Pd 0.30774 0.53907 0.23024 1.00000
  Pd3 Pd 0.55304 0.16135 0.60354 1.00000
  Pd4 Pd 0.55596 0.16265 0.10291 1.00000
  Pd5 Pd 0.06265 0.16589 0.60818 1.00000
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