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CaH7Pd5

Alexandria ALEX

Alex-ID: agm006583385 · Space group: P1 (#1)

Basic Information

Formula
CaH7Pd5
Alex-ID
agm006583385
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.98
ų
Cell a
5.3797
Å
Cell b
5.3078
Å
Cell c
5.9341
Å
α angle
115.64
°
β angle
90.52
°
γ angle
119.81
°

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
0.0306
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-54.5875
eV
Raw total energy
-54.5875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_72_spg1

Decomposition

HPd CaH3Pd

Computed at

2024-02-28 22:48:05.553634

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: agm006583385).

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 agm006583385
data_agm006583385
_cell_length_a     5.37972
_cell_length_b     5.30780
_cell_length_c     5.93412
_cell_angle_alpha  115.64313
_cell_angle_beta   90.51872
_cell_angle_gamma  119.81455
_cell_volume       126.97521
_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 0.16728 0.80115 0.04341 1.00000
  H1 H 0.70526 0.88964 0.23158 1.00000
  H2 H 0.34041 0.14457 0.54430 1.00000
  H3 H 0.01330 0.49705 0.55853 1.00000
  H4 H 0.92740 0.13892 0.76649 1.00000
  H5 H 0.75456 0.46020 0.19173 1.00000
  H6 H 0.23681 0.35133 0.17896 1.00000
  H7 H 0.52014 0.70553 0.85033 1.00000
  Pd1 Pd 0.67875 0.13997 0.54494 1.00000
  Pd2 Pd 0.98317 0.80774 0.53702 1.00000
  Pd3 Pd 0.34812 0.49205 0.51751 1.00000
  Pd4 Pd 0.83110 0.13170 0.05028 1.00000
  Pd5 Pd 0.49371 0.44015 0.98493 1.00000
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