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Al4CdGeH6

Alexandria ALEX

Alex-ID: agm006972140 · Space group: C2/m (#12)

Basic Information

Formula
Al4CdGeH6
Alex-ID
agm006972140
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.20
ų
Cell a
4.8486
Å
Cell b
4.8486
Å
Cell c
7.3604
Å
α angle
92.23
°
β angle
92.23
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CdGeH6
Al
4.00 · 33.3%
Cd
1.00 · 8.3%
Ge
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
0.1288
eV/atom
Corrected total energy
-38.4154
eV
Raw total energy
-38.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5157
eV
DOS at Fermi level
1.5451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_57_spg191

Decomposition

AlH3 Al Ge Cd

Computed at

2024-01-27 22:09:47.247414

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: agm006972140).

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 agm006972140
data_agm006972140
_cell_length_a     4.84855
_cell_length_b     4.84855
_cell_length_c     7.36036
_cell_angle_alpha  92.22535
_cell_angle_beta   92.22535
_cell_angle_gamma  119.46394
_cell_volume       150.20411
_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 0.73683 0.40371 0.83231 1.00000
  Al2 Al 0.40371 0.73683 0.83231 1.00000
  Al3 Al 0.26250 0.59563 0.16802 1.00000
  Al4 Al 0.59563 0.26250 0.16802 1.00000
  Cd1 Cd 0.99943 0.99943 0.50000 1.00000
  Ge1 Ge 0.99988 0.99988 0.00010 1.00000
  H1 H 0.03619 0.51312 0.69055 1.00000
  H2 H 0.96330 0.48665 0.30982 1.00000
  H3 H 0.49051 0.49051 0.69575 1.00000
  H4 H 0.51312 0.03619 0.69055 1.00000
  H5 H 0.50939 0.50939 0.30443 1.00000
  H6 H 0.48665 0.96330 0.30982 1.00000
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