SiH12C6(NO2)4

Alexandria ALEX

Alex-ID: agm005227823 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SiH12C6(NO2)4

Alex-ID

agm005227823

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

724.81

Å³

Cell a

7.5532

Cell b

7.7945

Cell c

12.5112

α angle

83.63

β angle

87.84

γ angle

82.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SiH12C6(NO2)4

2.00 · 3.2%

24.00 · 38.7%

12.00 · 19.4%

8.00 · 12.9%

16.00 · 25.8%

Energy & Stability

Energy above hull

0.5403

eV/atom

Formation energy

-0.6442

eV/atom

Corrected total energy

-382.1779

Raw total energy

-370.9413

Electronic Structure

Indirect band gap

3.5636

Direct band gap

3.5672

DOS at Fermi level

0.0000

Total magnetisation

-0.0208

μB

Additional Information

Prototype ID

AB4C6D8E12_0_spg2

Decomposition

HCNO H5CNO3 H6C(NO)2 SiO2 C

Computed at

2023-06-10 10:48:49.814531

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: agm005227823).

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 agm005227823
data_agm005227823
_cell_length_a     7.55319
_cell_length_b     7.79455
_cell_length_c     12.51117
_cell_angle_alpha  83.63033
_cell_angle_beta   87.84157
_cell_angle_gamma  82.05174
_cell_volume       724.81304
_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
  Si1 Si 0.20942 0.75013 0.82987 1.00000
  Si2 Si 0.79058 0.24987 0.17013 1.00000
  H1 H 0.94086 0.77115 0.95392 1.00000
  H2 H 0.05914 0.22885 0.04608 1.00000
  H3 H 0.87893 0.71883 0.82507 1.00000
  H4 H 0.12107 0.28117 0.17493 1.00000
  H5 H 0.18393 0.63799 0.65040 1.00000
  H6 H 0.81607 0.36201 0.34960 1.00000
  H7 H 0.13409 0.86828 0.63608 1.00000
  H8 H 0.86591 0.13172 0.36392 1.00000
  H9 H 0.47459 0.89140 0.85850 1.00000
  H10 H 0.52541 0.10860 0.14150 1.00000
  H11 H 0.28384 0.05151 0.83639 1.00000
  H12 H 0.71616 0.94849 0.16361 1.00000
  H13 H 0.31200 0.92462 0.96370 1.00000
  H14 H 0.68800 0.07538 0.03630 1.00000
  H15 H 0.21982 0.42818 0.86429 1.00000
  H16 H 0.78018 0.57182 0.13571 1.00000
  H17 H 0.28177 0.51776 0.98045 1.00000
  H18 H 0.71823 0.48224 0.01955 1.00000
  H19 H 0.43576 0.49305 0.86987 1.00000
  H20 H 0.56424 0.50695 0.13013 1.00000
  H21 H 0.69921 0.25637 0.65620 1.00000
  H22 H 0.30079 0.74363 0.34380 1.00000
  H23 H 0.69245 0.82542 0.57920 1.00000
  H24 H 0.30755 0.17458 0.42080 1.00000
  C1 C 0.45092 0.74008 0.54065 1.00000
  C2 C 0.54908 0.25992 0.45935 1.00000
  C3 C 0.81175 0.03298 0.74985 1.00000
  C4 C 0.18825 0.96702 0.25015 1.00000
  C5 C 0.22151 0.75765 0.67684 1.00000
  C6 C 0.77849 0.24235 0.32316 1.00000
  C7 C 0.95898 0.79771 0.86646 1.00000
  C8 C 0.04102 0.20229 0.13354 1.00000
  C9 C 0.29394 0.52575 0.89232 1.00000
  C10 C 0.70606 0.47425 0.10768 1.00000
  C11 C 0.33071 0.92125 0.87636 1.00000
  C12 C 0.66929 0.07875 0.12364 1.00000
  N1 N 0.75814 0.21188 0.72985 1.00000
  N2 N 0.24186 0.78812 0.27015 1.00000
  N3 N 0.62482 0.77879 0.52081 1.00000
  N4 N 0.37518 0.22121 0.47919 1.00000
  N5 N 0.72565 0.75443 0.42687 1.00000
  N6 N 0.27435 0.24557 0.57313 1.00000
  N7 N 0.81177 0.34666 0.78023 1.00000
  N8 N 0.18823 0.65334 0.21977 1.00000
  O1 O 0.89228 0.98291 0.84331 1.00000
  O2 O 0.10772 0.01709 0.15669 1.00000
  O3 O 0.40666 0.77399 0.64208 1.00000
  O4 O 0.59334 0.22601 0.35792 1.00000
  O5 O 0.77805 0.93696 0.68405 1.00000
  O6 O 0.22195 0.06304 0.31595 1.00000
  O7 O 0.35434 0.68770 0.47886 1.00000
  O8 O 0.64566 0.31230 0.52114 1.00000
  O9 O 0.65807 0.70015 0.35149 1.00000
  O10 O 0.34193 0.29985 0.64851 1.00000
  O11 O 0.87883 0.79370 0.42961 1.00000
  O12 O 0.12117 0.20630 0.57039 1.00000
  O13 O 0.89713 0.31309 0.86368 1.00000
  O14 O 0.10287 0.68691 0.13632 1.00000
  O15 O 0.76300 0.49377 0.73397 1.00000
  O16 O 0.23700 0.50623 0.26603 1.00000

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