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CdH6C

Alexandria ALEX

Alex-ID: agm076280065 · Space group: Cm (#8)

Basic Information

Formula
CdH6C
Alex-ID
agm076280065
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.81
ų
Cell a
4.9688
Å
Cell b
8.4217
Å
Cell c
3.6510
Å
α angle
77.27
°
β angle
47.13
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6C
Cd
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-30.5534
eV
Raw total energy
-30.5534
eV

Electronic Structure

Indirect band gap
3.7299
eV
Direct band gap
4.1197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1224_spg12

Decomposition

H4C Cd CdH4

Computed at

2025-06-27 09:33:47

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: agm076280065).

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 agm076280065
data_agm076280065
_cell_length_a     4.96882
_cell_length_b     8.42171
_cell_length_c     3.65103
_cell_angle_alpha  77.27474
_cell_angle_beta   47.12853
_cell_angle_gamma  72.59031
_cell_volume       106.81059
_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 0.16764 0.15447 0.62544 1.00000
  H1 H 0.85659 0.58316 0.83683 1.00000
  H2 H 0.52462 0.57482 0.50690 1.00000
  H3 H 0.36762 0.27970 0.09816 1.00000
  H4 H 0.42851 0.73566 0.17627 1.00000
  H5 H 0.96746 0.02930 0.15290 1.00000
  H6 H 0.78827 0.73561 0.17849 1.00000
  C1 C 0.64929 0.65727 0.17502 1.00000
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