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CaH6Pd

Alexandria ALEX

Alex-ID: agm076110719 · Space group: Imm2 (#44)

Basic Information

Formula
CaH6Pd
Alex-ID
agm076110719
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
86.90
ų
Cell a
4.8448
Å
Cell b
5.3388
Å
Cell c
4.8448
Å
α angle
56.56
°
β angle
68.47
°
γ angle
56.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH6Pd
Ca
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-29.1391
eV
Raw total energy
-29.1391
eV

Electronic Structure

Indirect band gap
1.6014
eV
Direct band gap
1.6054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

Ca(H6Pd)2 CaH10 CaH3Pd

Computed at

2025-05-28 02:10:46

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: agm076110719).

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 agm076110719
data_agm076110719
_cell_length_a     4.84484
_cell_length_b     5.33880
_cell_length_c     4.84476
_cell_angle_alpha  56.56095
_cell_angle_beta   68.47272
_cell_angle_gamma  56.56565
_cell_volume       86.90397
_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 0.15626 0.97067 0.15623 1.00000
  H1 H 0.65618 0.10664 0.65617 1.00000
  H2 H 0.63396 0.49041 0.06515 1.00000
  H3 H 0.67861 0.87687 0.24737 1.00000
  H4 H 0.06510 0.49040 0.63417 1.00000
  H5 H 0.24741 0.87697 0.67843 1.00000
  H6 H 0.65622 0.25495 0.65621 1.00000
  Pd1 Pd 0.65627 0.68308 0.65627 1.00000
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