CdH10S2(NO2)4

Alexandria ALEX

Alex-ID: agm003233370 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CdH10S2(NO2)4

Alex-ID

agm003233370

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

240.74

Å³

Cell a

5.6153

Cell b

5.9363

Cell c

7.5349

α angle

91.13

β angle

103.54

γ angle

99.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CdH10S2(NO2)4

1.00 · 4.0%

10.00 · 40.0%

2.00 · 8.0%

4.00 · 16.0%

8.00 · 32.0%

Energy & Stability

Energy above hull

0.0770

eV/atom

Formation energy

-1.1928

eV/atom

Corrected total energy

-142.8717

Raw total energy

-135.9265

Electronic Structure

Indirect band gap

4.3543

Direct band gap

4.4742

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D8E10_1_spg2

Decomposition

CdSN CdH2SO5 Cd2H2SO6 H8S(NO2)2 N2

Computed at

2021-12-11 17:04:39.306068

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: agm003233370).

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 agm003233370
data_agm003233370
_cell_length_a     5.61531
_cell_length_b     5.93630
_cell_length_c     7.53490
_cell_angle_alpha  91.13136
_cell_angle_beta   103.54242
_cell_angle_gamma  99.03595
_cell_volume       240.73785
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88799 0.08386 0.61632 1.00000
  H2 H 0.11201 0.91614 0.38368 1.00000
  H3 H 0.08060 0.31379 0.71774 1.00000
  H4 H 0.91940 0.68621 0.28226 1.00000
  H5 H 0.69699 0.39494 0.57970 1.00000
  H6 H 0.30301 0.60506 0.42030 1.00000
  H7 H 0.55988 0.19284 0.70148 1.00000
  H8 H 0.44012 0.80716 0.29852 1.00000
  H9 H 0.74353 0.43403 0.81298 1.00000
  H10 H 0.25647 0.56597 0.18702 1.00000
  S1 S 0.36248 0.74274 0.77293 1.00000
  S2 S 0.63752 0.25726 0.22707 1.00000
  N1 N 0.92870 0.19505 0.72986 1.00000
  N2 N 0.07130 0.80495 0.27014 1.00000
  N3 N 0.71928 0.31530 0.70520 1.00000
  N4 N 0.28072 0.68470 0.29480 1.00000
  O1 O 0.62203 0.75014 0.88223 1.00000
  O2 O 0.37797 0.24986 0.11777 1.00000
  O3 O 0.18547 0.71586 0.89482 1.00000
  O4 O 0.81453 0.28414 0.10518 1.00000
  O5 O 0.33755 0.95312 0.66905 1.00000
  O6 O 0.66245 0.04688 0.33095 1.00000
  O7 O 0.29642 0.53738 0.64068 1.00000
  O8 O 0.70358 0.46262 0.35932 1.00000

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