SiH12C8(NO2)8
Alexandria ALEXAlex-ID: agm005279308 · Space group: P-42_1c (#114)
Basic Information
Formula
SiH12C8(NO2)8
Alex-ID
agm005279308
Elements
5
Sites
90
Space group
P-42_1c (#114)
Crystal system
tetragonal
Volume
1,079.38
ų
Cell a
10.4789
Å
Cell b
10.4789
Å
Cell c
9.8298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiH12C8(NO2)8
Si
2.00 · 2.2%
H
24.00 · 26.7%
C
16.00 · 17.8%
N
16.00 · 17.8%
O
32.00 · 35.6%
Energy & Stability
Energy above hull
0.5494
eV/atom
Formation energy
-0.7581
eV/atom
Corrected total energy
-590.3152
eV
Raw total energy
-567.8419
eV
Electronic Structure
Indirect band gap
3.5981
eV
Direct band gap
3.6062
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB8C8D12E16_0_spg114
Decomposition
HCNO H5CNO3 CO2 SiO2 N2
Computed at
2023-06-10 10:56:23.925359
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: agm005279308).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005279308
data_agm005279308
_cell_length_a 10.47885
_cell_length_b 10.47885
_cell_length_c 9.82984
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1079.37898
_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 0.50000 0.50000 0.50000 1.00000
Si2 Si 0.00000 0.00000 0.00000 1.00000
H1 H 0.45819 0.33165 0.32175 1.00000
H2 H 0.04181 0.83165 0.17825 1.00000
H3 H 0.54181 0.66835 0.32175 1.00000
H4 H 0.95819 0.16835 0.17825 1.00000
H5 H 0.33165 0.54181 0.67825 1.00000
H6 H 0.83165 0.95819 0.82175 1.00000
H7 H 0.66835 0.45819 0.67825 1.00000
H8 H 0.16835 0.04181 0.82175 1.00000
H9 H 0.61949 0.38371 0.31507 1.00000
H10 H 0.88051 0.88371 0.18493 1.00000
H11 H 0.38051 0.61629 0.31507 1.00000
H12 H 0.11949 0.11629 0.18493 1.00000
H13 H 0.38371 0.38051 0.68493 1.00000
H14 H 0.88371 0.11949 0.81507 1.00000
H15 H 0.61629 0.61949 0.68493 1.00000
H16 H 0.11629 0.88051 0.81507 1.00000
H17 H 0.66190 0.09031 0.60980 1.00000
H18 H 0.83810 0.59031 0.89020 1.00000
H19 H 0.33810 0.90969 0.60980 1.00000
H20 H 0.16190 0.40969 0.89020 1.00000
H21 H 0.09031 0.33810 0.39020 1.00000
H22 H 0.59031 0.16190 0.10980 1.00000
H23 H 0.90969 0.66190 0.39020 1.00000
H24 H 0.40969 0.83810 0.10980 1.00000
C1 C 0.54019 0.36076 0.38432 1.00000
C2 C 0.95981 0.86076 0.11568 1.00000
C3 C 0.45981 0.63924 0.38432 1.00000
C4 C 0.04019 0.13924 0.11568 1.00000
C5 C 0.36076 0.45981 0.61568 1.00000
C6 C 0.86076 0.04019 0.88432 1.00000
C7 C 0.63924 0.54019 0.61568 1.00000
C8 C 0.13924 0.95981 0.88432 1.00000
C9 C 0.62335 0.15040 0.40755 1.00000
C10 C 0.87665 0.65040 0.09245 1.00000
C11 C 0.37665 0.84960 0.40755 1.00000
C12 C 0.12335 0.34960 0.09245 1.00000
C13 C 0.15040 0.37665 0.59245 1.00000
C14 C 0.65040 0.12335 0.90755 1.00000
C15 C 0.84960 0.62335 0.59245 1.00000
C16 C 0.34960 0.87665 0.90755 1.00000
N1 N 0.72093 0.94935 0.48236 1.00000
N2 N 0.77907 0.44935 0.01764 1.00000
N3 N 0.27907 0.05065 0.48236 1.00000
N4 N 0.22093 0.55065 0.01764 1.00000
N5 N 0.94935 0.27907 0.51764 1.00000
N6 N 0.44935 0.22093 0.98236 1.00000
N7 N 0.05065 0.72093 0.51764 1.00000
N8 N 0.55065 0.77907 0.98236 1.00000
N9 N 0.65769 0.06313 0.50857 1.00000
N10 N 0.84231 0.56313 0.99143 1.00000
N11 N 0.34231 0.93687 0.50857 1.00000
N12 N 0.15769 0.43687 0.99143 1.00000
N13 N 0.06313 0.34231 0.49143 1.00000
N14 N 0.56313 0.15769 0.00857 1.00000
N15 N 0.93687 0.65769 0.49143 1.00000
N16 N 0.43687 0.84231 0.00857 1.00000
O1 O 0.57763 0.25443 0.47207 1.00000
O2 O 0.92237 0.75443 0.02793 1.00000
O3 O 0.42237 0.74557 0.47207 1.00000
O4 O 0.07763 0.24557 0.02793 1.00000
O5 O 0.25443 0.42237 0.52793 1.00000
O6 O 0.75443 0.07763 0.97207 1.00000
O7 O 0.74557 0.57763 0.52793 1.00000
O8 O 0.24557 0.92237 0.97207 1.00000
O9 O 0.63241 0.13515 0.28514 1.00000
O10 O 0.86759 0.63515 0.21486 1.00000
O11 O 0.36759 0.86485 0.28514 1.00000
O12 O 0.13241 0.36485 0.21486 1.00000
O13 O 0.13515 0.36759 0.71486 1.00000
O14 O 0.63515 0.13241 0.78514 1.00000
O15 O 0.86485 0.63241 0.71486 1.00000
O16 O 0.36485 0.86759 0.78514 1.00000
O17 O 0.71671 0.90335 0.36725 1.00000
O18 O 0.78329 0.40335 0.13275 1.00000
O19 O 0.28329 0.09665 0.36725 1.00000
O20 O 0.21671 0.59665 0.13275 1.00000
O21 O 0.90335 0.28329 0.63275 1.00000
O22 O 0.40335 0.21671 0.86725 1.00000
O23 O 0.09665 0.71671 0.63275 1.00000
O24 O 0.59665 0.78329 0.86725 1.00000
O25 O 0.77485 0.90224 0.58297 1.00000
O26 O 0.72515 0.40224 0.91703 1.00000
O27 O 0.22515 0.09776 0.58297 1.00000
O28 O 0.27485 0.59776 0.91703 1.00000
O29 O 0.90224 0.22515 0.41703 1.00000
O30 O 0.40224 0.27485 0.08297 1.00000
O31 O 0.09776 0.77485 0.41703 1.00000
O32 O 0.59776 0.72515 0.08297 1.00000
