Navigation

HEAS Data Platform · Materials Science Database

Ca(H2Pd)4

Alexandria ALEX

Alex-ID: agm006567161 · Space group: C2/m (#12)

Basic Information

Formula
Ca(H2Pd)4
Alex-ID
agm006567161
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.84
ų
Cell a
5.8071
Å
Cell b
5.8071
Å
Cell c
5.5206
Å
α angle
73.01
°
β angle
73.01
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H2Pd)4
Ca
1.00 · 7.7%
H
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-51.6710
eV
Raw total energy
-51.6710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1327
eV
DOS at Fermi level
2.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_327_spg12

Decomposition

Ca(H6Pd)2 HPd CaH3Pd

Computed at

2024-02-29 14:41:08.931361

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: agm006567161).

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 agm006567161
data_agm006567161
_cell_length_a     5.80709
_cell_length_b     5.80709
_cell_length_c     5.52059
_cell_angle_alpha  73.00516
_cell_angle_beta   73.00516
_cell_angle_gamma  60.05502
_cell_volume       151.84385
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.61123 0.11276 0.34233 1.00000
  H2 H 0.11276 0.61123 0.34233 1.00000
  H3 H 0.61512 0.61512 0.32657 1.00000
  H4 H 0.11292 0.11292 0.34804 1.00000
  H5 H 0.88708 0.88708 0.65196 1.00000
  H6 H 0.38488 0.38488 0.67343 1.00000
  H7 H 0.88724 0.38877 0.65767 1.00000
  H8 H 0.38877 0.88724 0.65767 1.00000
  Pd1 Pd 0.75208 0.24792 0.50000 1.00000
  Pd2 Pd 0.24792 0.75208 0.50000 1.00000
  Pd3 Pd 0.75331 0.75331 0.48454 1.00000
  Pd4 Pd 0.24669 0.24669 0.51546 1.00000
Get direct link