H10C5S2N2(O2F3)2

Alexandria ALEX

Alex-ID: agm005234441 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

H10C5S2N2(O2F3)2

Alex-ID

agm005234441

Elements

Sites

116

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,400.62

Å³

Cell a

14.6428

Cell b

7.7564

Cell c

12.8943

α angle

73.02

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H10C5S2N2(O2F3)2

40.00 · 34.5%

20.00 · 17.2%

8.00 · 6.9%

16.00 · 13.8%

24.00 · 20.7%

Energy & Stability

Energy above hull

0.3125

eV/atom

Formation energy

-1.0521

eV/atom

Corrected total energy

-646.1785

Raw total energy

-629.6341

Electronic Structure

Indirect band gap

5.8110

Direct band gap

5.8110

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C4D5E6F10_0_spg14

Decomposition

HCNO H7NF4 CS14 H3N2F3 CO2 C

Computed at

2023-05-21 02:37:49.433829

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: agm005234441).

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 agm005234441
data_agm005234441
_cell_length_a     14.64279
_cell_length_b     7.75641
_cell_length_c     12.89434
_cell_angle_alpha  73.01764
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1400.62214
_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 0.18190 0.10736 0.58400 1.00000
  H2 H 0.68190 0.89264 0.91600 1.00000
  H3 H 0.81810 0.89264 0.41600 1.00000
  H4 H 0.31810 0.10736 0.08400 1.00000
  H5 H 0.21548 0.38311 0.62363 1.00000
  H6 H 0.71548 0.61689 0.87637 1.00000
  H7 H 0.78452 0.61689 0.37637 1.00000
  H8 H 0.28452 0.38311 0.12363 1.00000
  H9 H 0.30730 0.31082 0.55424 1.00000
  H10 H 0.80730 0.68918 0.94576 1.00000
  H11 H 0.69270 0.68918 0.44576 1.00000
  H12 H 0.19270 0.31082 0.05424 1.00000
  H13 H 0.23218 0.48881 0.48109 1.00000
  H14 H 0.73218 0.51119 0.01891 1.00000
  H15 H 0.76782 0.51119 0.51891 1.00000
  H16 H 0.26782 0.48881 0.98109 1.00000
  H17 H 0.27403 0.14138 0.42702 1.00000
  H18 H 0.77403 0.85862 0.07298 1.00000
  H19 H 0.72597 0.85862 0.57298 1.00000
  H20 H 0.22597 0.14138 0.92702 1.00000
  H21 H 0.15858 0.08204 0.40691 1.00000
  H22 H 0.65858 0.91796 0.09309 1.00000
  H23 H 0.84142 0.91796 0.59309 1.00000
  H24 H 0.34142 0.08204 0.90691 1.00000
  H25 H 0.19675 0.31182 0.35221 1.00000
  H26 H 0.69675 0.68818 0.14779 1.00000
  H27 H 0.80325 0.68818 0.64779 1.00000
  H28 H 0.30325 0.31182 0.85221 1.00000
  H29 H 0.07032 0.41038 0.45163 1.00000
  H30 H 0.57032 0.58962 0.04837 1.00000
  H31 H 0.92968 0.58962 0.54837 1.00000
  H32 H 0.42968 0.41038 0.95163 1.00000
  H33 H 0.06015 0.30769 0.59532 1.00000
  H34 H 0.56015 0.69231 0.90468 1.00000
  H35 H 0.93985 0.69231 0.40468 1.00000
  H36 H 0.43985 0.30769 0.09532 1.00000
  H37 H 0.03470 0.17952 0.50326 1.00000
  H38 H 0.53470 0.82048 0.99674 1.00000
  H39 H 0.96530 0.82048 0.49674 1.00000
  H40 H 0.46530 0.17952 0.00326 1.00000
  C1 C 0.36392 0.74841 0.63862 1.00000
  C2 C 0.86392 0.25159 0.86138 1.00000
  C3 C 0.63608 0.25159 0.36138 1.00000
  C4 C 0.13608 0.74841 0.13862 1.00000
  C5 C 0.04886 0.76730 0.81789 1.00000
  C6 C 0.54886 0.23270 0.68211 1.00000
  C7 C 0.95114 0.23270 0.18211 1.00000
  C8 C 0.45114 0.76730 0.31789 1.00000
  C9 C 0.20303 0.18762 0.41937 1.00000
  C10 C 0.70303 0.81238 0.08063 1.00000
  C11 C 0.79697 0.81238 0.58063 1.00000
  C12 C 0.29697 0.18762 0.91937 1.00000
  C13 C 0.23739 0.36268 0.54694 1.00000
  C14 C 0.73739 0.63732 0.95306 1.00000
  C15 C 0.76261 0.63732 0.45306 1.00000
  C16 C 0.26261 0.36268 0.04694 1.00000
  C17 C 0.07785 0.28513 0.51783 1.00000
  C18 C 0.57785 0.71487 0.98217 1.00000
  C19 C 0.92215 0.71487 0.48217 1.00000
  C20 C 0.42215 0.28513 0.01783 1.00000
  S1 S 0.29789 0.80099 0.75051 1.00000
  S2 S 0.79789 0.19901 0.74949 1.00000
  S3 S 0.70211 0.19901 0.24949 1.00000
  S4 S 0.20211 0.80099 0.25051 1.00000
  S5 S 0.11771 0.70273 0.71217 1.00000
  S6 S 0.61771 0.29727 0.78783 1.00000
  S7 S 0.88229 0.29727 0.28783 1.00000
  S8 S 0.38229 0.70273 0.21217 1.00000
  N1 N 0.17553 0.22696 0.52179 1.00000
  N2 N 0.67553 0.77304 0.97821 1.00000
  N3 N 0.82447 0.77304 0.47821 1.00000
  N4 N 0.32447 0.22696 0.02179 1.00000
  N5 N 0.21557 0.66126 0.76792 1.00000
  N6 N 0.71557 0.33874 0.73208 1.00000
  N7 N 0.78443 0.33874 0.23208 1.00000
  N8 N 0.28443 0.66126 0.26792 1.00000
  O1 O 0.27419 0.99034 0.70695 1.00000
  O2 O 0.77419 0.00966 0.79305 1.00000
  O3 O 0.72581 0.00966 0.29305 1.00000
  O4 O 0.22581 0.99034 0.20695 1.00000
  O5 O 0.35731 0.74761 0.84377 1.00000
  O6 O 0.85731 0.25239 0.65623 1.00000
  O7 O 0.64269 0.25239 0.15623 1.00000
  O8 O 0.14269 0.74761 0.34377 1.00000
  O9 O 0.11144 0.86031 0.61791 1.00000
  O10 O 0.61144 0.13969 0.88209 1.00000
  O11 O 0.88856 0.13969 0.38209 1.00000
  O12 O 0.38856 0.86031 0.11791 1.00000
  O13 O 0.07811 0.53579 0.70589 1.00000
  O14 O 0.57811 0.46421 0.79411 1.00000
  O15 O 0.92189 0.46421 0.29411 1.00000
  O16 O 0.42189 0.53579 0.20589 1.00000
  F1 F 0.31223 0.78649 0.54717 1.00000
  F2 F 0.81223 0.21351 0.95283 1.00000
  F3 F 0.68777 0.21351 0.45283 1.00000
  F4 F 0.18777 0.78649 0.04717 1.00000
  F5 F 0.38698 0.57200 0.66643 1.00000
  F6 F 0.88698 0.42800 0.83357 1.00000
  F7 F 0.61302 0.42800 0.33357 1.00000
  F8 F 0.11302 0.57200 0.16643 1.00000
  F9 F 0.44077 0.84887 0.61698 1.00000
  F10 F 0.94077 0.15113 0.88302 1.00000
  F11 F 0.55923 0.15113 0.38302 1.00000
  F12 F 0.05923 0.84887 0.11698 1.00000
  F13 F 0.08360 0.91859 0.83504 1.00000
  F14 F 0.58360 0.08141 0.66496 1.00000
  F15 F 0.91640 0.08141 0.16496 1.00000
  F16 F 0.41640 0.91859 0.33504 1.00000
  F17 F 0.96152 0.80077 0.78315 1.00000
  F18 F 0.46152 0.19923 0.71685 1.00000
  F19 F 0.03848 0.19923 0.21685 1.00000
  F20 F 0.53848 0.80077 0.28315 1.00000
  F21 F 0.04862 0.63421 0.91291 1.00000
  F22 F 0.54862 0.36579 0.58709 1.00000
  F23 F 0.95138 0.36579 0.08709 1.00000
  F24 F 0.45138 0.63421 0.41291 1.00000

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