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Si6H31C10N

Alexandria ALEX

Alex-ID: agm005268374 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Si6H31C10N
Alex-ID
agm005268374
Elements
4
Sites
96
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,178.77
ų
Cell a
7.8129
Å
Cell b
10.0274
Å
Cell c
17.1115
Å
α angle
105.90
°
β angle
90.00
°
γ angle
112.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si6H31C10N
Si
12.00 · 12.5%
H
62.00 · 64.6%
C
20.00 · 20.8%
N
2.00 · 2.1%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2938
eV/atom
Corrected total energy
-494.5267
eV
Raw total energy
-494.5267
eV

Electronic Structure

Indirect band gap
2.6162
eV
Direct band gap
2.6162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10D31_0_spg15

Decomposition

H4C Si Si3N4 SiC

Computed at

2024-10-04 23:27:59

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: agm005268374).

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 agm005268374
data_agm005268374
_cell_length_a     7.81289
_cell_length_b     10.02741
_cell_length_c     17.11153
_cell_angle_alpha  105.89921
_cell_angle_beta   90.00000
_cell_angle_gamma  112.92818
_cell_volume       1178.77410
_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 0.07935 0.01174 0.83873 1.00000
  Si2 Si 0.06761 0.98826 0.66127 1.00000
  Si3 Si 0.92065 0.98826 0.16127 1.00000
  Si4 Si 0.93239 0.01174 0.33873 1.00000
  Si5 Si 0.04434 0.24124 0.85127 1.00000
  Si6 Si 0.80310 0.75876 0.64873 1.00000
  Si7 Si 0.95566 0.75876 0.14873 1.00000
  Si8 Si 0.19690 0.24124 0.35127 1.00000
  Si9 Si 0.00211 0.20834 0.70824 1.00000
  Si10 Si 0.79377 0.79166 0.79176 1.00000
  Si11 Si 0.99789 0.79166 0.29176 1.00000
  Si12 Si 0.20623 0.20834 0.20824 1.00000
  H1 H 0.32516 0.00000 0.75000 1.00000
  H2 H 0.67484 1.00000 0.25000 1.00000
  H3 H 0.36587 0.11213 0.93909 1.00000
  H4 H 0.25374 0.88787 0.56091 1.00000
  H5 H 0.63413 0.88787 0.06091 1.00000
  H6 H 0.74626 0.11213 0.43909 1.00000
  H7 H 0.16139 0.02189 0.98232 1.00000
  H8 H 0.13951 0.97811 0.51768 1.00000
  H9 H 0.83861 0.97811 0.01768 1.00000
  H10 H 0.86049 0.02189 0.48232 1.00000
  H11 H 0.25645 0.91042 0.91188 1.00000
  H12 H 0.34603 0.08958 0.58812 1.00000
  H13 H 0.74355 0.08958 0.08812 1.00000
  H14 H 0.65397 0.91042 0.41188 1.00000
  H15 H 0.29885 0.41834 0.96657 1.00000
  H16 H 0.88051 0.58166 0.53343 1.00000
  H17 H 0.70115 0.58166 0.03343 1.00000
  H18 H 0.11949 0.41834 0.46657 1.00000
  H19 H 0.39322 0.39251 0.87182 1.00000
  H20 H 0.00071 0.60749 0.62818 1.00000
  H21 H 0.60678 0.60749 0.12818 1.00000
  H22 H 0.99929 0.39251 0.37182 1.00000
  H23 H 0.27389 0.51483 0.89718 1.00000
  H24 H 0.75906 0.48517 0.60282 1.00000
  H25 H 0.72611 0.48517 0.10282 1.00000
  H26 H 0.24094 0.51483 0.39718 1.00000
  H27 H 0.83986 0.37768 0.90605 1.00000
  H28 H 0.46218 0.62232 0.59395 1.00000
  H29 H 0.16014 0.62232 0.09395 1.00000
  H30 H 0.53782 0.37768 0.40605 1.00000
  H31 H 0.71012 0.17831 0.88093 1.00000
  H32 H 0.53181 0.82169 0.61907 1.00000
  H33 H 0.28988 0.82169 0.11907 1.00000
  H34 H 0.46819 0.17831 0.38093 1.00000
  H35 H 0.86772 0.27684 0.97245 1.00000
  H36 H 0.59088 0.72316 0.52755 1.00000
  H37 H 0.13228 0.72316 0.02755 1.00000
  H38 H 0.40912 0.27684 0.47245 1.00000
  H39 H 0.16437 0.47916 0.70633 1.00000
  H40 H 0.68521 0.52084 0.79367 1.00000
  H41 H 0.83563 0.52084 0.29367 1.00000
  H42 H 0.31479 0.47916 0.20633 1.00000
  H43 H 0.32472 0.39081 0.69587 1.00000
  H44 H 0.93392 0.60919 0.80413 1.00000
  H45 H 0.67528 0.60919 0.30413 1.00000
  H46 H 0.06608 0.39081 0.19587 1.00000
  H47 H 0.16292 0.35103 0.61078 1.00000
  H48 H 0.81189 0.64897 0.88922 1.00000
  H49 H 0.83708 0.64897 0.38922 1.00000
  H50 H 0.18811 0.35103 0.11078 1.00000
  H51 H 0.73394 0.15715 0.60645 1.00000
  H52 H 0.57680 0.84285 0.89355 1.00000
  H53 H 0.26606 0.84285 0.39355 1.00000
  H54 H 0.42320 0.15715 0.10645 1.00000
  H55 H 0.64979 0.09377 0.69177 1.00000
  H56 H 0.55601 0.90623 0.80823 1.00000
  H57 H 0.35021 0.90623 0.30823 1.00000
  H58 H 0.44399 0.09377 0.19177 1.00000
  H59 H 0.73932 0.29029 0.70092 1.00000
  H60 H 0.44903 0.70971 0.79908 1.00000
  H61 H 0.26068 0.70971 0.29908 1.00000
  H62 H 0.55097 0.29029 0.20092 1.00000
  C1 C 0.23002 0.01400 0.92617 1.00000
  C2 C 0.21602 0.98600 0.57383 1.00000
  C3 C 0.76998 0.98600 0.07383 1.00000
  C4 C 0.78398 0.01400 0.42617 1.00000
  C5 C 0.27426 0.40739 0.90135 1.00000
  C6 C 0.86687 0.59261 0.59865 1.00000
  C7 C 0.72574 0.59261 0.09865 1.00000
  C8 C 0.13313 0.40739 0.40135 1.00000
  C9 C 0.84667 0.27100 0.90781 1.00000
  C10 C 0.57567 0.72900 0.59219 1.00000
  C11 C 0.15333 0.72900 0.09219 1.00000
  C12 C 0.42433 0.27100 0.40781 1.00000
  C13 C 0.18074 0.37299 0.67755 1.00000
  C14 C 0.80775 0.62701 0.82245 1.00000
  C15 C 0.81926 0.62701 0.32245 1.00000
  C16 C 0.19225 0.37299 0.17755 1.00000
  C17 C 0.75837 0.18493 0.67338 1.00000
  C18 C 0.57344 0.81507 0.82662 1.00000
  C19 C 0.24163 0.81507 0.32662 1.00000
  C20 C 0.42656 0.18493 0.17338 1.00000
  N1 N 0.19524 0.00000 0.75000 1.00000
  N2 N 0.80476 1.00000 0.25000 1.00000
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