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H19C6S2(NO2)5

Alexandria ALEX

Alex-ID: agm005290924 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
H19C6S2(NO2)5
Alex-ID
agm005290924
Elements
5
Sites
84
Space group
P-1 (#2)
Crystal system
triclinic
Volume
879.37
ų
Cell a
6.8409
Å
Cell b
10.8646
Å
Cell c
12.0633
Å
α angle
80.71
°
β angle
84.11
°
γ angle
86.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H19C6S2(NO2)5
H
38.00 · 45.2%
C
12.00 · 14.3%
S
4.00 · 4.8%
N
10.00 · 11.9%
O
20.00 · 23.8%

Energy & Stability

Energy above hull
0.4198
eV/atom
Formation energy
-0.6444
eV/atom
Corrected total energy
-483.1281
eV
Raw total energy
-466.4284
eV

Electronic Structure

Indirect band gap
3.4857
eV
Direct band gap
3.4898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6D10E19_0_spg2

Decomposition

H6C(NO)2 CS14 H5CNO3 HCNO C

Computed at

2024-10-19 12:54:12

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: agm005290924).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005290924
data_agm005290924
_cell_length_a     6.84089
_cell_length_b     10.86456
_cell_length_c     12.06326
_cell_angle_alpha  80.71387
_cell_angle_beta   84.11273
_cell_angle_gamma  86.65387
_cell_volume       879.36532
_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 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  H3 H 0.88620 0.63087 0.32798 1.00000
  H4 H 0.11380 0.36913 0.67202 1.00000
  H5 H 0.11824 0.84564 0.08718 1.00000
  H6 H 0.88176 0.15436 0.91282 1.00000
  H7 H 0.40533 0.66045 0.89401 1.00000
  H8 H 0.59467 0.33955 0.10599 1.00000
  H9 H 0.37524 0.68645 0.74575 1.00000
  H10 H 0.62476 0.31355 0.25425 1.00000
  H11 H 0.64215 0.66352 0.28519 1.00000
  H12 H 0.35785 0.33648 0.71481 1.00000
  H13 H 0.88710 0.77994 0.66117 1.00000
  H14 H 0.11290 0.22006 0.33883 1.00000
  H15 H 0.95354 0.84665 0.32477 1.00000
  H16 H 0.04646 0.15335 0.67523 1.00000
  H17 H 0.82146 0.57820 0.20345 1.00000
  H18 H 0.17854 0.42180 0.79655 1.00000
  H19 H 0.16602 0.72858 0.20623 1.00000
  H20 H 0.83398 0.27142 0.79377 1.00000
  H21 H 0.89327 0.96106 0.20728 1.00000
  H22 H 0.10673 0.03894 0.79272 1.00000
  H23 H 0.71145 0.92676 0.77481 1.00000
  H24 H 0.28855 0.07324 0.22519 1.00000
  H25 H 0.70047 0.88010 0.29914 1.00000
  H26 H 0.29952 0.11990 0.70086 1.00000
  H27 H 0.65906 0.75102 0.60975 1.00000
  H28 H 0.34094 0.24898 0.39025 1.00000
  H29 H 0.80567 0.62277 0.67616 1.00000
  H30 H 0.19433 0.37723 0.32384 1.00000
  H31 H 0.52958 0.55730 0.80401 1.00000
  H32 H 0.47042 0.44270 0.19599 1.00000
  H33 H 0.48903 0.89607 0.71897 1.00000
  H34 H 0.51097 0.10393 0.28103 1.00000
  H35 H 0.08179 0.68276 0.08463 1.00000
  H36 H 0.91821 0.31724 0.91537 1.00000
  H37 H 0.49784 0.87726 0.86847 1.00000
  H38 H 0.50216 0.12274 0.13153 1.00000
  C1 C 0.58315 0.86891 0.78798 1.00000
  C2 C 0.41685 0.13109 0.21202 1.00000
  C3 C 0.79793 0.65202 0.25583 1.00000
  C4 C 0.20207 0.34798 0.74417 1.00000
  C5 C 0.85127 0.87299 0.25981 1.00000
  C6 C 0.14873 0.12701 0.74019 1.00000
  C7 C 0.47712 0.65328 0.80980 1.00000
  C8 C 0.52288 0.34672 0.19020 1.00000
  C9 C 0.75980 0.72103 0.67512 1.00000
  C10 C 0.24020 0.27897 0.32488 1.00000
  C11 C 0.07317 0.75680 0.13680 1.00000
  C12 C 0.92683 0.24320 0.86320 1.00000
  S1 S 0.69758 0.82574 0.07151 1.00000
  S2 S 0.30242 0.17426 0.92849 1.00000
  S3 S 0.82927 0.68412 0.89838 1.00000
  S4 S 0.17073 0.31588 0.10162 1.00000
  N1 N 0.69972 0.70544 0.01130 1.00000
  N2 N 0.30028 0.29456 0.98870 1.00000
  N3 N 0.86665 0.77183 0.18776 1.00000
  N4 N 0.13335 0.22817 0.81224 1.00000
  N5 N 0.27443 0.90453 0.50901 1.00000
  N6 N 0.72557 0.09547 0.49099 1.00000
  N7 N 0.75758 0.40121 0.54676 1.00000
  N8 N 0.24242 0.59879 0.45324 1.00000
  N9 N 0.64879 0.73574 0.78641 1.00000
  N10 N 0.35121 0.26426 0.21359 1.00000
  O1 O 0.79053 0.93445 0.00903 1.00000
  O2 O 0.20947 0.06555 0.99097 1.00000
  O3 O 0.99098 0.76429 0.86090 1.00000
  O4 O 0.00902 0.23571 0.13910 1.00000
  O5 O 0.51002 0.83777 0.13516 1.00000
  O6 O 0.48998 0.16223 0.86484 1.00000
  O7 O 0.69193 0.41250 0.64538 1.00000
  O8 O 0.30807 0.58750 0.35462 1.00000
  O9 O 0.22774 0.88521 0.61292 1.00000
  O10 O 0.77226 0.11479 0.38708 1.00000
  O11 O 0.65120 0.44865 0.46289 1.00000
  O12 O 0.34880 0.55135 0.53711 1.00000
  O13 O 0.85298 0.55225 0.89560 1.00000
  O14 O 0.14702 0.44775 0.10440 1.00000
  O15 O 0.14702 0.96810 0.44278 1.00000
  O16 O 0.85298 0.03190 0.55722 1.00000
  O17 O 0.91792 0.34826 0.52163 1.00000
  O18 O 0.08208 0.65174 0.47837 1.00000
  O19 O 0.43276 0.86845 0.46255 1.00000
  O20 O 0.56724 0.13155 0.53745 1.00000
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