Navigation

HEAS Data Platform · Materials Science Database

CaAl4H8Pd

Alexandria ALEX

Alex-ID: agm007014429 · Space group: R3m (#160)

Basic Information

Formula
CaAl4H8Pd
Alex-ID
agm007014429
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
139.48
ų
Cell a
5.8169
Å
Cell b
5.8169
Å
Cell c
5.8169
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl4H8Pd
Ca
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3835
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-47.8770
eV
Raw total energy
-47.8770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

Al3Pd2 CaAlH5 Al21Pd8 AlH3

Computed at

2024-01-28 09:53:57.238724

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: agm007014429).

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 agm007014429
data_agm007014429
_cell_length_a     5.81694
_cell_length_b     5.81694
_cell_length_c     5.81694
_cell_angle_alpha  60.09620
_cell_angle_beta   60.09620
_cell_angle_gamma  60.09620
_cell_volume       139.48075
_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 0.63502 0.63502 0.63502 1.00000
  Al1 Al 0.40269 0.40269 0.40269 1.00000
  Al2 Al 0.02812 0.02812 0.54118 1.00000
  Al3 Al 0.54118 0.02812 0.02812 1.00000
  Al4 Al 0.02812 0.54118 0.02812 1.00000
  H1 H 0.62923 0.62923 0.24897 1.00000
  H2 H 0.24897 0.62923 0.62923 1.00000
  H3 H 0.62923 0.24897 0.62923 1.00000
  H4 H 0.78933 0.78933 0.78933 1.00000
  H5 H 0.22216 0.22216 0.86845 1.00000
  H6 H 0.86845 0.22216 0.22216 1.00000
  H7 H 0.22216 0.86845 0.22216 1.00000
  H8 H 0.24660 0.24660 0.24660 1.00000
  Pd1 Pd 0.00873 0.00873 0.00873 1.00000
Get direct link