H12RuC4S2N(ClO)3

Alexandria ALEX

Alex-ID: agm005252080 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

H12RuC4S2N(ClO)3

Alex-ID

agm005252080

Elements

Sites

104

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,473.31

Å³

Cell a

9.1145

Cell b

12.5058

Cell c

14.2946

α angle

90.00

β angle

115.28

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H12RuC4S2N(ClO)3

48.00 · 46.2%

4.00 · 3.8%

16.00 · 15.4%

8.00 · 7.7%

4.00 · 3.8%

12.00 · 11.5%

Energy & Stability

Energy above hull

0.3104

eV/atom

Formation energy

-0.6404

eV/atom

Corrected total energy

-546.1643

Raw total energy

-532.4291

Electronic Structure

Indirect band gap

1.8375

Direct band gap

1.8443

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D3E3F4G12_0_spg14

Decomposition

H3ClO H7ClO3 H4NCl RuS2 C

Computed at

2024-10-20 01:59:13

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: agm005252080).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005252080
data_agm005252080
_cell_length_a     9.11449
_cell_length_b     12.50576
_cell_length_c     14.29465
_cell_angle_alpha  90.00000
_cell_angle_beta   115.28081
_cell_angle_gamma  90.00000
_cell_volume       1473.30570
_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
  H1 H 0.10053 0.96275 0.36900 1.00000
  H2 H 0.10053 0.53725 0.86900 1.00000
  H3 H 0.89947 0.03725 0.63100 1.00000
  H4 H 0.89947 0.46275 0.13100 1.00000
  H5 H 0.27235 0.87913 0.38836 1.00000
  H6 H 0.27235 0.62087 0.88836 1.00000
  H7 H 0.72765 0.12087 0.61164 1.00000
  H8 H 0.72765 0.37913 0.11164 1.00000
  H9 H 0.28400 0.02083 0.36987 1.00000
  H10 H 0.28400 0.47917 0.86987 1.00000
  H11 H 0.71600 0.97917 0.63013 1.00000
  H12 H 0.71600 0.52083 0.13013 1.00000
  H13 H 0.25245 0.11525 0.62589 1.00000
  H14 H 0.25245 0.38475 0.12589 1.00000
  H15 H 0.74755 0.88475 0.37411 1.00000
  H16 H 0.74755 0.61525 0.87411 1.00000
  H17 H 0.08373 0.08999 0.50071 1.00000
  H18 H 0.08373 0.41001 0.00071 1.00000
  H19 H 0.91627 0.91001 0.49929 1.00000
  H20 H 0.91627 0.58999 0.99929 1.00000
  H21 H 0.26103 0.16123 0.50895 1.00000
  H22 H 0.26103 0.33877 0.00895 1.00000
  H23 H 0.73897 0.83877 0.49105 1.00000
  H24 H 0.73897 0.66123 0.99105 1.00000
  H25 H 0.94915 0.67255 0.29880 1.00000
  H26 H 0.94915 0.82745 0.79880 1.00000
  H27 H 0.05085 0.32745 0.70120 1.00000
  H28 H 0.05085 0.17255 0.20120 1.00000
  H29 H 0.87738 0.67800 0.39890 1.00000
  H30 H 0.87738 0.82200 0.89890 1.00000
  H31 H 0.12262 0.32200 0.60110 1.00000
  H32 H 0.12262 0.17800 0.10110 1.00000
  H33 H 0.85878 0.55558 0.32973 1.00000
  H34 H 0.85878 0.94442 0.82973 1.00000
  H35 H 0.14122 0.44442 0.67027 1.00000
  H36 H 0.14122 0.05558 0.17027 1.00000
  H37 H 0.32975 0.49777 0.42640 1.00000
  H38 H 0.32975 0.00223 0.92640 1.00000
  H39 H 0.67025 0.50223 0.57360 1.00000
  H40 H 0.67025 0.99777 0.07360 1.00000
  H41 H 0.19625 0.57356 0.31448 1.00000
  H42 H 0.19625 0.92644 0.81448 1.00000
  H43 H 0.80375 0.42644 0.68552 1.00000
  H44 H 0.80375 0.07356 0.18552 1.00000
  H45 H 0.13033 0.44772 0.34759 1.00000
  H46 H 0.13033 0.05228 0.84759 1.00000
  H47 H 0.86967 0.55228 0.65241 1.00000
  H48 H 0.86967 0.94772 0.15241 1.00000
  Ru1 Ru 0.33742 0.74462 0.64049 1.00000
  Ru2 Ru 0.33742 0.75538 0.14049 1.00000
  Ru3 Ru 0.66258 0.25538 0.35951 1.00000
  Ru4 Ru 0.66258 0.24462 0.85951 1.00000
  C1 C 0.23325 0.95830 0.40149 1.00000
  C2 C 0.23325 0.54170 0.90149 1.00000
  C3 C 0.76675 0.04170 0.59851 1.00000
  C4 C 0.76675 0.45830 0.09851 1.00000
  C5 C 0.21574 0.09838 0.54361 1.00000
  C6 C 0.21574 0.40162 0.04361 1.00000
  C7 C 0.78426 0.90162 0.45639 1.00000
  C8 C 0.78426 0.59838 0.95639 1.00000
  C9 C 0.93270 0.62793 0.35975 1.00000
  C10 C 0.93270 0.87207 0.85975 1.00000
  C11 C 0.06730 0.37207 0.64025 1.00000
  C12 C 0.06730 0.12793 0.14025 1.00000
  C13 C 0.20385 0.52025 0.37734 1.00000
  C14 C 0.20385 0.97975 0.87734 1.00000
  C15 C 0.79615 0.47975 0.62266 1.00000
  C16 C 0.79615 0.02025 0.12266 1.00000
  S1 S 0.12552 0.58673 0.45750 1.00000
  S2 S 0.12552 0.91327 0.95750 1.00000
  S3 S 0.87448 0.41327 0.54250 1.00000
  S4 S 0.87448 0.08673 0.04250 1.00000
  S5 S 0.31718 0.97745 0.53888 1.00000
  S6 S 0.31718 0.52255 0.03888 1.00000
  S7 S 0.68282 0.02255 0.46112 1.00000
  S8 S 0.68282 0.47745 0.96112 1.00000
  N1 N 0.43703 0.78759 0.76715 1.00000
  N2 N 0.43703 0.71241 0.26715 1.00000
  N3 N 0.56297 0.21241 0.23285 1.00000
  N4 N 0.56297 0.28759 0.73285 1.00000
  Cl1 Cl 0.56566 0.77682 0.60329 1.00000
  Cl2 Cl 0.56566 0.72318 0.10329 1.00000
  Cl3 Cl 0.43434 0.22318 0.39671 1.00000
  Cl4 Cl 0.43434 0.27682 0.89671 1.00000
  Cl5 Cl 0.42512 0.56646 0.68714 1.00000
  Cl6 Cl 0.42512 0.93354 0.18714 1.00000
  Cl7 Cl 0.57488 0.43354 0.31286 1.00000
  Cl8 Cl 0.57488 0.06646 0.81286 1.00000
  Cl9 Cl 0.08742 0.70800 0.65243 1.00000
  Cl10 Cl 0.08742 0.79200 0.15243 1.00000
  Cl11 Cl 0.91258 0.29200 0.34757 1.00000
  Cl12 Cl 0.91258 0.20800 0.84757 1.00000
  O1 O 0.22383 0.69329 0.48770 1.00000
  O2 O 0.22383 0.80671 0.98770 1.00000
  O3 O 0.77617 0.30671 0.51230 1.00000
  O4 O 0.77617 0.19329 0.01230 1.00000
  O5 O 0.22746 0.89341 0.57722 1.00000
  O6 O 0.22746 0.60659 0.07722 1.00000
  O7 O 0.77254 0.10659 0.42278 1.00000
  O8 O 0.77254 0.39341 0.92278 1.00000
  O9 O 0.50657 0.80900 0.85506 1.00000
  O10 O 0.50657 0.69100 0.35506 1.00000
  O11 O 0.49343 0.19100 0.14494 1.00000
  O12 O 0.49343 0.30900 0.64494 1.00000

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