Navigation

HEAS Data Platform · Materials Science Database

CaCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007704666 · Space group: C2/c (#15)

Basic Information

Formula
CaCd(H3Pd)2
Alex-ID
agm007704666
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.83
ų
Cell a
6.3754
Å
Cell b
6.3754
Å
Cell c
5.7971
Å
α angle
78.74
°
β angle
78.74
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd(H3Pd)2
Ca
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.2646
eV/atom
Corrected total energy
-70.7924
eV
Raw total energy
-70.7924
eV

Electronic Structure

Indirect band gap
0.0845
eV
Direct band gap
0.0845
eV
DOS at Fermi level
0.4309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaH3Pd CaH10 CdPd Ca(H6Pd)2

Computed at

2024-07-09 19:04:10.080133

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: agm007704666).

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 agm007704666
data_agm007704666
_cell_length_a     6.37544
_cell_length_b     6.37544
_cell_length_c     5.79709
_cell_angle_alpha  78.74381
_cell_angle_beta   78.74381
_cell_angle_gamma  106.31158
_cell_volume       213.82813
_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 0.83049 0.16951 0.75000 1.00000
  Ca2 Ca 0.16951 0.83049 0.25000 1.00000
  Cd1 Cd 0.35418 0.64582 0.75000 1.00000
  Cd2 Cd 0.64582 0.35418 0.25000 1.00000
  H1 H 0.43043 0.96459 0.87010 1.00000
  H2 H 0.03541 0.56957 0.62990 1.00000
  H3 H 0.56957 0.03541 0.12990 1.00000
  H4 H 0.96459 0.43043 0.37010 1.00000
  H5 H 0.16997 0.17897 0.95767 1.00000
  H6 H 0.82103 0.83003 0.54233 1.00000
  H7 H 0.83003 0.82103 0.04233 1.00000
  H8 H 0.17897 0.16997 0.45767 1.00000
  H9 H 0.53079 0.32336 0.60691 1.00000
  H10 H 0.67664 0.46921 0.89309 1.00000
  H11 H 0.46921 0.67664 0.39309 1.00000
  H12 H 0.32336 0.53079 0.10691 1.00000
  Pd1 Pd 0.08641 0.30139 0.18078 1.00000
  Pd2 Pd 0.69861 0.91359 0.31922 1.00000
  Pd3 Pd 0.91359 0.69861 0.81922 1.00000
  Pd4 Pd 0.30139 0.08641 0.68078 1.00000
Get direct link