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Al4CdH8Pd

Alexandria ALEX

Alex-ID: agm006995396 · Space group: R3m (#160)

Basic Information

Formula
Al4CdH8Pd
Alex-ID
agm006995396
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
183.67
ų
Cell a
7.5758
Å
Cell b
7.5758
Å
Cell c
7.5758
Å
α angle
43.05
°
β angle
43.05
°
γ angle
43.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CdH8Pd
Al
4.00 · 28.6%
Cd
1.00 · 7.1%
H
8.00 · 57.1%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.4597
eV/atom
Formation energy
0.2342
eV/atom
Corrected total energy
-43.7376
eV
Raw total energy
-43.7376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Al3Pd2 AlH3 AlPd Cd

Computed at

2024-08-07 23:13:06.035315

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: agm006995396).

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 agm006995396
data_agm006995396
_cell_length_a     7.57583
_cell_length_b     7.57583
_cell_length_c     7.57583
_cell_angle_alpha  43.05016
_cell_angle_beta   43.05016
_cell_angle_gamma  43.05016
_cell_volume       183.66970
_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
  Al1 Al 0.60071 0.60071 0.60071 1.00000
  Al2 Al 0.99294 0.50403 0.99294 1.00000
  Al3 Al 0.99294 0.99294 0.50403 1.00000
  Al4 Al 0.50403 0.99294 0.99294 1.00000
  Cd1 Cd 0.99292 0.99292 0.99292 1.00000
  H1 H 0.25852 0.81221 0.25852 1.00000
  H2 H 0.25852 0.25852 0.81221 1.00000
  H3 H 0.81221 0.25852 0.25852 1.00000
  H4 H 0.20882 0.20882 0.20882 1.00000
  H5 H 0.73768 0.16995 0.73768 1.00000
  H6 H 0.73768 0.73768 0.16995 1.00000
  H7 H 0.16995 0.73768 0.73768 1.00000
  H8 H 0.78261 0.78261 0.78261 1.00000
  Pd1 Pd 0.45046 0.45046 0.45046 1.00000
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