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Al4(CdH3)3

Alexandria ALEX

Alex-ID: agm006366755 · Space group: R-3m (#166)

Basic Information

Formula
Al4(CdH3)3
Alex-ID
agm006366755
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.21
ų
Cell a
7.7480
Å
Cell b
7.7480
Å
Cell c
7.7480
Å
α angle
41.06
°
β angle
41.06
°
γ angle
41.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4(CdH3)3
Al
4.00 · 25.0%
Cd
3.00 · 18.8%
H
9.00 · 56.3%

Energy & Stability

Energy above hull
0.3755
eV/atom
Formation energy
0.2861
eV/atom
Corrected total energy
-42.3336
eV
Raw total energy
-42.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_1_spg1

Decomposition

Al Cd AlH3

Computed at

2024-08-08 00:50:30.078871

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: agm006366755).

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 agm006366755
data_agm006366755
_cell_length_a     7.74804
_cell_length_b     7.74804
_cell_length_c     7.74804
_cell_angle_alpha  41.06199
_cell_angle_beta   41.06199
_cell_angle_gamma  41.06199
_cell_volume       181.20695
_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 0.65076 0.65076 0.65076 1.00000
  Al2 Al 0.21584 0.21584 0.21584 1.00000
  Al3 Al 0.34924 0.34924 0.34924 1.00000
  Al4 Al 0.78416 0.78416 0.78416 1.00000
  Cd1 Cd 0.06792 0.06792 0.06792 1.00000
  Cd2 Cd 0.93208 0.93208 0.93208 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.56839 0.56839 0.02539 1.00000
  H2 H 0.56839 0.02539 0.56839 1.00000
  H3 H 0.02539 0.56839 0.56839 1.00000
  H4 H 0.43161 0.43161 0.97461 1.00000
  H5 H 0.43161 0.97461 0.43161 1.00000
  H6 H 0.97461 0.43161 0.43161 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.00000 0.00000 0.50000 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
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