CdC2S2(N2Cl)2

Alexandria ALEX

Alex-ID: agm005266497 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

CdC2S2(N2Cl)2

Alex-ID

agm005266497

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

566.32

Å³

Cell a

5.7573

Cell b

5.6739

Cell c

17.3367

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CdC2S2(N2Cl)2

2.00 · 9.1%

4.00 · 18.2%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.5866

eV/atom

Formation energy

-0.0223

eV/atom

Corrected total energy

-124.3782

Raw total energy

-121.7244

Electronic Structure

Indirect band gap

0.8773

Direct band gap

0.8773

DOS at Fermi level

-0.4502

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E4_32_spg31

Decomposition

SN Cd(NCl)2 C

Computed at

2023-05-09 01:05:52.849118

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: agm005266497).

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 agm005266497
data_agm005266497
_cell_length_a     5.75726
_cell_length_b     5.67389
_cell_length_c     17.33666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       566.32081
_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 0.51463 0.91127 0.00000 1.00000
  Cd2 Cd 0.48537 0.41127 0.50000 1.00000
  C1 C 0.23460 0.12447 0.24889 1.00000
  C2 C 0.76540 0.62447 0.25111 1.00000
  C3 C 0.76540 0.62447 0.74889 1.00000
  C4 C 0.23460 0.12447 0.75111 1.00000
  S1 S 0.26236 0.14486 0.10311 1.00000
  S2 S 0.73764 0.64486 0.39689 1.00000
  S3 S 0.73764 0.64486 0.60311 1.00000
  S4 S 0.26236 0.14486 0.89689 1.00000
  N1 N 0.16530 0.18141 0.31014 1.00000
  N2 N 0.83470 0.68141 0.18986 1.00000
  N3 N 0.83470 0.68141 0.81014 1.00000
  N4 N 0.16530 0.18141 0.68986 1.00000
  N5 N 0.33164 0.04241 0.18520 1.00000
  N6 N 0.66836 0.54241 0.31480 1.00000
  N7 N 0.66836 0.54241 0.68520 1.00000
  N8 N 0.33164 0.04241 0.81480 1.00000
  Cl1 Cl 0.95235 0.93893 0.00000 1.00000
  Cl2 Cl 0.04765 0.43893 0.50000 1.00000
  Cl3 Cl 0.50015 0.47239 0.00000 1.00000
  Cl4 Cl 0.49985 0.97239 0.50000 1.00000

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