H13RuC5SN2(ClO)3

Alexandria ALEX

Alex-ID: agm005255310 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

H13RuC5SN2(ClO)3

Alex-ID

agm005255310

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

736.98

Å³

Cell a

7.9155

Cell b

10.1069

Cell c

9.9664

α angle

92.89

β angle

111.74

γ angle

93.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H13RuC5SN2(ClO)3

26.00 · 46.4%

2.00 · 3.6%

10.00 · 17.9%

2.00 · 3.6%

4.00 · 7.1%

6.00 · 10.7%

Energy & Stability

Energy above hull

0.2722

eV/atom

Formation energy

-0.6207

eV/atom

Corrected total energy

-307.1180

Raw total energy

-301.5774

Electronic Structure

Indirect band gap

1.7888

Direct band gap

1.7955

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

ABC2D3E3F5G13_0_spg2

Decomposition

H7ClO3 H4NCl RuCl3 RuS2 CO2 C Ru

Computed at

2024-10-19 16:17:57

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: agm005255310).

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 agm005255310
data_agm005255310
_cell_length_a     7.91549
_cell_length_b     10.10686
_cell_length_c     9.96639
_cell_angle_alpha  92.88748
_cell_angle_beta   111.74275
_cell_angle_gamma  93.45086
_cell_volume       736.97666
_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 0.19126 0.88332 0.63191 1.00000
  H2 H 0.80874 0.11668 0.36809 1.00000
  H3 H 0.18683 0.79185 0.78289 1.00000
  H4 H 0.81317 0.20815 0.21711 1.00000
  H5 H 0.08345 0.71399 0.60144 1.00000
  H6 H 0.91655 0.28601 0.39856 1.00000
  H7 H 0.86002 0.07398 0.75702 1.00000
  H8 H 0.13998 0.92602 0.24298 1.00000
  H9 H 0.06007 0.00203 0.87168 1.00000
  H10 H 0.93993 0.99797 0.12832 1.00000
  H11 H 0.06471 0.08324 0.71428 1.00000
  H12 H 0.93529 0.91676 0.28572 1.00000
  H13 H 0.71983 0.44884 0.83596 1.00000
  H14 H 0.28017 0.55116 0.16404 1.00000
  H15 H 0.65561 0.24787 0.88372 1.00000
  H16 H 0.34439 0.75213 0.11628 1.00000
  H17 H 0.47742 0.22600 0.95258 1.00000
  H18 H 0.52258 0.77400 0.04742 1.00000
  H19 H 0.43111 0.18418 0.76501 1.00000
  H20 H 0.56889 0.81582 0.23499 1.00000
  H21 H 0.18491 0.37167 0.68803 1.00000
  H22 H 0.81509 0.62833 0.31197 1.00000
  H23 H 0.22746 0.37283 0.87777 1.00000
  H24 H 0.77254 0.62717 0.12223 1.00000
  H25 H 0.26092 0.52336 0.79949 1.00000
  H26 H 0.73908 0.47664 0.20051 1.00000
  Ru1 Ru 0.71514 0.73078 0.71949 1.00000
  Ru2 Ru 0.28486 0.26922 0.28051 1.00000
  C1 C 0.58279 0.48041 0.81597 1.00000
  C2 C 0.41721 0.51959 0.18403 1.00000
  C3 C 0.11542 0.80824 0.66853 1.00000
  C4 C 0.88458 0.19176 0.33147 1.00000
  C5 C 0.98090 0.02493 0.76042 1.00000
  C6 C 0.01910 0.97507 0.23958 1.00000
  C7 C 0.50951 0.25393 0.85892 1.00000
  C8 C 0.49049 0.74607 0.14108 1.00000
  C9 C 0.27239 0.41614 0.79648 1.00000
  C10 C 0.72761 0.58386 0.20352 1.00000
  S1 S 0.90267 0.87398 0.64618 1.00000
  S2 S 0.09733 0.12602 0.35382 1.00000
  N1 N 0.52940 0.75814 0.56219 1.00000
  N2 N 0.47060 0.24186 0.43781 1.00000
  N3 N 0.46174 0.38927 0.82658 1.00000
  N4 N 0.53826 0.61073 0.17342 1.00000
  Cl1 Cl 0.80053 0.54503 0.60609 1.00000
  Cl2 Cl 0.19947 0.45497 0.39391 1.00000
  Cl3 Cl 0.63644 0.90687 0.85261 1.00000
  Cl4 Cl 0.36356 0.09313 0.14739 1.00000
  Cl5 Cl 0.96396 0.70401 0.93238 1.00000
  Cl6 Cl 0.03604 0.29599 0.06762 1.00000
  O1 O 0.81360 0.90647 0.49399 1.00000
  O2 O 0.18640 0.09353 0.50601 1.00000
  O3 O 0.54483 0.59883 0.78630 1.00000
  O4 O 0.45517 0.40117 0.21370 1.00000
  O5 O 0.40837 0.78355 0.45961 1.00000
  O6 O 0.59163 0.21645 0.54039 1.00000

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