CoH8S2(NO2)4

Alexandria ALEX

Alex-ID: agm005281371 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CoH8S2(NO2)4

Alex-ID

agm005281371

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

243.06

Å³

Cell a

5.1162

Cell b

6.6014

Cell c

7.8309

α angle

84.00

β angle

68.47

γ angle

81.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoH8S2(NO2)4

1.00 · 4.3%

8.00 · 34.8%

2.00 · 8.7%

4.00 · 17.4%

8.00 · 34.8%

Energy & Stability

Energy above hull

0.1809

eV/atom

Formation energy

-1.0990

eV/atom

Corrected total energy

-138.0491

Raw total energy

-129.2298

Electronic Structure

Indirect band gap

1.0156

Direct band gap

1.0785

DOS at Fermi level

-0.0387

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C4D8E8_4_spg2

Decomposition

H8S(NO2)2 CoSO4 N2

Computed at

2023-05-09 11:05:50.739832

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: agm005281371).

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 agm005281371
data_agm005281371
_cell_length_a     5.11619
_cell_length_b     6.60142
_cell_length_c     7.83093
_cell_angle_alpha  84.00160
_cell_angle_beta   68.46701
_cell_angle_gamma  81.69886
_cell_volume       243.06432
_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
  Co1 Co 0.50534 0.99476 0.00516 1.00000
  H1 H 0.47173 0.38316 0.72617 1.00000
  H2 H 0.53935 0.60612 0.28428 1.00000
  H3 H 0.63829 0.16105 0.59985 1.00000
  H4 H 0.37276 0.82830 0.41058 1.00000
  H5 H 0.90765 0.42201 0.74479 1.00000
  H6 H 0.10345 0.56715 0.26576 1.00000
  H7 H 0.97044 0.81651 0.35469 1.00000
  H8 H 0.04058 0.17271 0.65578 1.00000
  S1 S 0.83910 0.20713 0.20416 1.00000
  S2 S 0.17174 0.78221 0.80625 1.00000
  N1 N 0.88605 0.29933 0.68166 1.00000
  N2 N 0.12500 0.68988 0.32885 1.00000
  N3 N 0.63150 0.25979 0.69667 1.00000
  N4 N 0.37958 0.72951 0.31376 1.00000
  O1 O 0.12256 0.15770 0.05986 1.00000
  O2 O 0.88822 0.83185 0.95041 1.00000
  O3 O 0.61433 0.20766 0.12237 1.00000
  O4 O 0.39640 0.78165 0.88814 1.00000
  O5 O 0.81625 0.41526 0.26592 1.00000
  O6 O 0.19454 0.57404 0.74461 1.00000
  O7 O 0.79126 0.05369 0.36331 1.00000
  O8 O 0.21988 0.93553 0.64698 1.00000

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