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AlCd5H

Alexandria ALEX

Alex-ID: agm007353523 · Space group: C2 (#5)

Basic Information

Formula
AlCd5H
Alex-ID
agm007353523
Elements
3
Sites
7
Space group
C2 (#5)
Crystal system
monoclinic
Volume
149.01
ų
Cell a
5.8610
Å
Cell b
5.8610
Å
Cell c
5.2479
Å
α angle
73.89
°
β angle
73.89
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCd5H
Al
1.00 · 14.3%
Cd
5.00 · 71.4%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
0.1937
eV/atom
Corrected total energy
-10.2474
eV
Raw total energy
-10.2474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1356
eV
DOS at Fermi level
1.3714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_27_spg44

Decomposition

Al Cd AlH3

Computed at

2024-07-09 21:23:43.628542

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: agm007353523).

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 agm007353523
data_agm007353523
_cell_length_a     5.86101
_cell_length_b     5.86101
_cell_length_c     5.24791
_cell_angle_alpha  73.88592
_cell_angle_beta   73.88592
_cell_angle_gamma  60.80806
_cell_volume       149.00543
_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 0.86934 0.13066 0.00000 1.00000
  Cd1 Cd 0.06330 0.64135 0.37764 1.00000
  Cd2 Cd 0.71545 0.28455 0.50000 1.00000
  Cd3 Cd 0.33274 0.20763 0.05110 1.00000
  Cd4 Cd 0.79237 0.66726 0.94890 1.00000
  Cd5 Cd 0.35865 0.93670 0.62236 1.00000
  H1 H 0.35856 0.64144 0.50000 1.00000
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