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Ca(H2Pd)2

Alexandria ALEX

Alex-ID: agm078306243 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ca(H2Pd)2
Alex-ID
agm078306243
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
171.87
ų
Cell a
7.1999
Å
Cell b
7.1999
Å
Cell c
7.1999
Å
α angle
136.94
°
β angle
136.94
°
γ angle
62.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H2Pd)2
Ca
2.00 · 14.3%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.3590
eV/atom
Corrected total energy
-55.7188
eV
Raw total energy
-55.7188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
2.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_23_spg2

Decomposition

HPd CaH3Pd

Computed at

2025-05-26 22:04:57

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: agm078306243).

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 agm078306243
data_agm078306243
_cell_length_a     7.19986
_cell_length_b     7.19986
_cell_length_c     7.19986
_cell_angle_alpha  136.93931
_cell_angle_beta   136.93931
_cell_angle_gamma  62.53144
_cell_volume       171.86974
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  H1 H 0.61415 0.39780 0.21634 1.00000
  H2 H 0.14780 0.43146 0.28366 1.00000
  H3 H 0.18146 0.39780 0.78366 1.00000
  H4 H 0.14780 0.86415 0.71634 1.00000
  H5 H 0.13585 0.85220 0.28366 1.00000
  H6 H 0.60220 0.81854 0.21634 1.00000
  H7 H 0.56854 0.85220 0.71634 1.00000
  H8 H 0.60220 0.38585 0.78366 1.00000
  Pd1 Pd 0.87500 0.62500 0.25000 1.00000
  Pd2 Pd 0.37500 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.62500 0.75000 1.00000
  Pd4 Pd 0.37500 0.12500 0.75000 1.00000
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