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CdGeH6

Alexandria ALEX

Alex-ID: agm075986448 · Space group: R3m (#160)

Basic Information

Formula
CdGeH6
Alex-ID
agm075986448
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
117.66
ų
Cell a
5.1094
Å
Cell b
5.1328
Å
Cell c
5.1358
Å
α angle
71.72
°
β angle
71.56
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGeH6
Cd
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
0.1297
eV/atom
Corrected total energy
-23.9421
eV
Raw total energy
-23.9421
eV

Electronic Structure

Indirect band gap
4.0835
eV
Direct band gap
4.3521
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

GeH8 Ge CdH4

Computed at

2025-06-26 00:43:33

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: agm075986448).

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 agm075986448
data_agm075986448
_cell_length_a     5.10936
_cell_length_b     5.13278
_cell_length_c     5.13583
_cell_angle_alpha  71.71763
_cell_angle_beta   71.55986
_cell_angle_gamma  71.41119
_cell_volume       117.66440
_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
  Cd1 Cd 0.97362 0.84969 0.60102 1.00000
  Ge1 Ge 0.56549 0.44015 0.18884 1.00000
  H1 H 0.47129 0.34650 0.51260 1.00000
  H2 H 0.89160 0.34557 0.09603 1.00000
  H3 H 0.12297 0.99839 0.74945 1.00000
  H4 H 0.42986 0.30605 0.05282 1.00000
  H5 H 0.82383 0.69910 0.45185 1.00000
  H6 H 0.47134 0.76456 0.09739 1.00000
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