CdH6C(NCl)3

Alexandria ALEX

Alex-ID: agm006325337 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CdH6C(NCl)3

Alex-ID

agm006325337

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

418.08

Å³

Cell a

8.9869

Cell b

8.9869

Cell c

7.1240

α angle

81.45

β angle

98.55

γ angle

50.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CdH6C(NCl)3

2.00 · 7.1%

12.00 · 42.9%

2.00 · 7.1%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0138

eV/atom

Formation energy

-0.8375

eV/atom

Corrected total energy

-137.8599

Raw total energy

-137.8599

Electronic Structure

Indirect band gap

3.8282

Direct band gap

3.8631

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D3E6_4_spg15

Decomposition

CdH6C(NCl)3

Computed at

2025-01-18 07:39:45

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: agm006325337).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006325337
data_agm006325337
_cell_length_a     8.98686
_cell_length_b     8.98686
_cell_length_c     7.12396
_cell_angle_alpha  81.44813
_cell_angle_beta   98.55187
_cell_angle_gamma  50.77982
_cell_volume       418.07673
_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 0.04797 0.04797 0.75000 1.00000
  Cd2 Cd 0.95203 0.95203 0.25000 1.00000
  H1 H 0.62019 0.55899 0.92508 1.00000
  H2 H 0.55899 0.62019 0.57492 1.00000
  H3 H 0.69461 0.67127 0.04014 1.00000
  H4 H 0.67127 0.69461 0.45986 1.00000
  H5 H 0.19861 0.18919 0.37498 1.00000
  H6 H 0.18919 0.19861 0.12502 1.00000
  H7 H 0.81081 0.80139 0.87498 1.00000
  H8 H 0.80139 0.81081 0.62502 1.00000
  H9 H 0.32873 0.30539 0.54014 1.00000
  H10 H 0.30539 0.32873 0.95986 1.00000
  H11 H 0.44101 0.37981 0.42508 1.00000
  H12 H 0.37981 0.44101 0.07492 1.00000
  C1 C 0.69242 0.69242 0.75000 1.00000
  C2 C 0.30758 0.30758 0.25000 1.00000
  N1 N 0.66132 0.64139 0.91604 1.00000
  N2 N 0.64139 0.66132 0.58396 1.00000
  N3 N 0.22525 0.22525 0.25000 1.00000
  N4 N 0.77475 0.77475 0.75000 1.00000
  N5 N 0.35861 0.33868 0.41604 1.00000
  N6 N 0.33868 0.35861 0.08396 1.00000
  Cl1 Cl 0.80067 0.26258 0.36461 1.00000
  Cl2 Cl 0.26258 0.80067 0.13539 1.00000
  Cl3 Cl 0.20183 0.20183 0.75000 1.00000
  Cl4 Cl 0.79817 0.79817 0.25000 1.00000
  Cl5 Cl 0.73742 0.19933 0.86461 1.00000
  Cl6 Cl 0.19933 0.73742 0.63539 1.00000

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