SiH23C11N3O8
Alexandria ALEXAlex-ID: agm005289811 · Space group: P-1 (#2)
Basic Information
Formula
SiH23C11N3O8
Alex-ID
agm005289811
Elements
5
Sites
92
Space group
P-1 (#2)
Crystal system
triclinic
Volume
956.40
ų
Cell a
10.5203
Å
Cell b
10.3330
Å
Cell c
11.7357
Å
α angle
93.99
°
β angle
111.50
°
γ angle
121.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiH23C11N3O8
Si
2.00 · 2.2%
H
46.00 · 50.0%
C
22.00 · 23.9%
N
6.00 · 6.5%
O
16.00 · 17.4%
Energy & Stability
Energy above hull
0.2493
eV/atom
Formation energy
-0.6700
eV/atom
Corrected total energy
-551.4835
eV
Raw total energy
-540.2469
eV
Electronic Structure
Indirect band gap
4.4429
eV
Direct band gap
4.4454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0005
μB
Additional Information
Prototype ID
AB3C8D11E23_0_spg2
Decomposition
H5NO H4C H2O SiO2 C
Computed at
2024-10-19 11:14:27
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: agm005289811).
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 agm005289811
data_agm005289811
_cell_length_a 10.52034
_cell_length_b 10.33295
_cell_length_c 11.73572
_cell_angle_alpha 93.98847
_cell_angle_beta 111.49649
_cell_angle_gamma 121.45237
_cell_volume 956.39793
_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 0.18913 0.83734 0.53807 1.00000
Si2 Si 0.81087 0.16266 0.46193 1.00000
H1 H 0.93484 0.71129 0.57331 1.00000
H2 H 0.06516 0.28871 0.42669 1.00000
H3 H 0.10454 0.90214 0.69346 1.00000
H4 H 0.89546 0.09786 0.30654 1.00000
H5 H 0.98230 0.88921 0.53564 1.00000
H6 H 0.01770 0.11079 0.46436 1.00000
H7 H 0.39887 0.87120 0.02107 1.00000
H8 H 0.60113 0.12880 0.97893 1.00000
H9 H 0.40286 0.41695 0.38903 1.00000
H10 H 0.59714 0.58305 0.61097 1.00000
H11 H 0.14605 0.51244 0.07637 1.00000
H12 H 0.85395 0.48756 0.92363 1.00000
H13 H 0.29862 0.60362 0.24461 1.00000
H14 H 0.70138 0.39638 0.75539 1.00000
H15 H 0.26027 0.20820 0.29960 1.00000
H16 H 0.73973 0.79180 0.70040 1.00000
H17 H 0.23759 0.66422 0.92489 1.00000
H18 H 0.76241 0.33578 0.07511 1.00000
H19 H 0.04993 0.81358 0.30276 1.00000
H20 H 0.95007 0.18642 0.69724 1.00000
H21 H 0.38979 0.76137 0.62985 1.00000
H22 H 0.61021 0.23863 0.37015 1.00000
H23 H 0.17728 0.58926 0.53789 1.00000
H24 H 0.82272 0.41074 0.46211 1.00000
H25 H 0.94408 0.62419 0.32553 1.00000
H26 H 0.05592 0.37581 0.67447 1.00000
H27 H 0.40550 0.13044 0.66881 1.00000
H28 H 0.59450 0.86956 0.33119 1.00000
H29 H 0.49238 0.06348 0.59867 1.00000
H30 H 0.50762 0.93652 0.40133 1.00000
H31 H 0.23896 0.09101 0.05739 1.00000
H32 H 0.76104 0.90899 0.94261 1.00000
H33 H 0.11214 0.23260 0.04908 1.00000
H34 H 0.88786 0.76740 0.95092 1.00000
H35 H 0.18344 0.93578 0.13013 1.00000
H36 H 0.81656 0.06422 0.86987 1.00000
H37 H 0.35541 0.51805 0.84812 1.00000
H38 H 0.64459 0.48195 0.15188 1.00000
H39 H 0.56906 0.71934 0.06480 1.00000
H40 H 0.43094 0.28066 0.93520 1.00000
H41 H 0.41797 0.42012 0.77290 1.00000
H42 H 0.58203 0.57988 0.22710 1.00000
H43 H 0.97025 0.17476 0.11703 1.00000
H44 H 0.02975 0.82524 0.88297 1.00000
H45 H 0.77127 0.75288 0.13185 1.00000
H46 H 0.22873 0.24712 0.86815 1.00000
C1 C 0.09188 0.60793 0.19247 1.00000
C2 C 0.90812 0.39207 0.80753 1.00000
C3 C 0.34161 0.81554 0.83050 1.00000
C4 C 0.65839 0.18446 0.16950 1.00000
C5 C 0.01212 0.13042 0.06154 1.00000
C6 C 0.98788 0.86958 0.93846 1.00000
C7 C 0.40904 0.26826 0.49472 1.00000
C8 C 0.59096 0.73174 0.50528 1.00000
C9 C 0.25888 0.71038 0.60890 1.00000
C10 C 0.74112 0.28962 0.39110 1.00000
C11 C 0.42930 0.46850 0.86537 1.00000
C12 C 0.57070 0.53150 0.13463 1.00000
C13 C 0.13534 0.99211 0.06920 1.00000
C14 C 0.86466 0.00789 0.93080 1.00000
C15 C 0.06946 0.73584 0.35500 1.00000
C16 C 0.93054 0.26416 0.64500 1.00000
C17 C 0.03891 0.83419 0.58989 1.00000
C18 C 0.96109 0.16581 0.41011 1.00000
C19 C 0.63406 0.66114 0.07333 1.00000
C20 C 0.36594 0.33886 0.92667 1.00000
C21 C 0.37641 0.05288 0.58045 1.00000
C22 C 0.62359 0.94712 0.41955 1.00000
N1 N 0.18807 0.57253 0.16994 1.00000
N2 N 0.81193 0.42747 0.83006 1.00000
N3 N 0.35677 0.30028 0.38527 1.00000
N4 N 0.64323 0.69972 0.61473 1.00000
N5 N 0.31966 0.78079 0.93286 1.00000
N6 N 0.68034 0.21921 0.06714 1.00000
O1 O 0.16751 0.69748 0.31916 1.00000
O2 O 0.83249 0.30252 0.68084 1.00000
O3 O 0.32971 0.10711 0.47141 1.00000
O4 O 0.67029 0.89289 0.52859 1.00000
O5 O 0.24024 0.68210 0.72340 1.00000
O6 O 0.75976 0.31790 0.27660 1.00000
O7 O 0.51616 0.37033 0.60516 1.00000
O8 O 0.48384 0.62967 0.39484 1.00000
O9 O 0.95032 0.56674 0.11063 1.00000
O10 O 0.04968 0.43326 0.88937 1.00000
O11 O 0.08141 0.05741 0.13789 1.00000
O12 O 0.91859 0.94259 0.86211 1.00000
O13 O 0.44006 0.95149 0.82834 1.00000
O14 O 0.55994 0.04851 0.17166 1.00000
O15 O 0.60579 0.59531 0.94735 1.00000
O16 O 0.39421 0.40469 0.05265 1.00000
