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AcAl2CdH8

Alexandria ALEX

Alex-ID: agm007197809 · Space group: R-3m (#166)

Basic Information

Formula
AcAl2CdH8
Alex-ID
agm007197809
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.28
ų
Cell a
9.0107
Å
Cell b
9.0107
Å
Cell c
9.0107
Å
α angle
31.01
°
β angle
31.01
°
γ angle
31.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2CdH8
Ac
1.00 · 8.3%
Al
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.0867
eV/atom
Corrected total energy
-39.4814
eV
Raw total energy
-39.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

AcAlH6 AlH3 Cd Al

Computed at

2024-01-28 08:50:17.581616

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: agm007197809).

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 agm007197809
data_agm007197809
_cell_length_a     9.01068
_cell_length_b     9.01068
_cell_length_c     9.01068
_cell_angle_alpha  31.01173
_cell_angle_beta   31.01173
_cell_angle_gamma  31.01173
_cell_volume       172.28019
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.24473 0.24473 0.24473 1.00000
  Al2 Al 0.75527 0.75527 0.75527 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17506 0.17506 0.17506 1.00000
  H2 H 0.44550 0.86787 0.44389 1.00000
  H3 H 0.82494 0.82494 0.82494 1.00000
  H4 H 0.44389 0.44550 0.86787 1.00000
  H5 H 0.55611 0.55450 0.13213 1.00000
  H6 H 0.86787 0.44389 0.44550 1.00000
  H7 H 0.13213 0.55611 0.55450 1.00000
  H8 H 0.55450 0.13213 0.55611 1.00000
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