Si3C10NO7
Alexandria ALEXAlex-ID: agm005223636 · Space group: Pca2_1 (#29)
Basic Information
Formula
Si3C10NO7
Alex-ID
agm005223636
Elements
4
Sites
84
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,277.88
ų
Cell a
9.0696
Å
Cell b
11.4714
Å
Cell c
12.2826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Si3C10NO7
Si
12.00 · 14.3%
C
40.00 · 47.6%
N
4.00 · 4.8%
O
28.00 · 33.3%
Energy & Stability
Energy above hull
0.7928
eV/atom
Formation energy
-0.7350
eV/atom
Corrected total energy
-666.4083
eV
Raw total energy
-646.7442
eV
Electronic Structure
Indirect band gap
0.5326
eV
Direct band gap
0.5326
eV
DOS at Fermi level
-0.5529
Total magnetisation
4.0069
μB
Additional Information
Prototype ID
AB3C7D10_2_spg29
Decomposition
CO2 SiO2 N2 C
Computed at
2024-10-20 15:10:01
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: agm005223636).
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 agm005223636
data_agm005223636
_cell_length_a 9.06956
_cell_length_b 11.47135
_cell_length_c 12.28257
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1277.88066
_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 0.24383 0.78165 0.50095 1.00000
Si2 Si 0.75617 0.28165 0.49905 1.00000
Si3 Si 0.25617 0.28165 0.50095 1.00000
Si4 Si 0.74383 0.78165 0.49905 1.00000
Si5 Si 0.99419 0.66925 0.64100 1.00000
Si6 Si 0.00581 0.16925 0.35900 1.00000
Si7 Si 0.50581 0.16925 0.64100 1.00000
Si8 Si 0.49419 0.66925 0.35900 1.00000
Si9 Si 0.51029 0.39557 0.35577 1.00000
Si10 Si 0.48971 0.89557 0.64423 1.00000
Si11 Si 0.98971 0.89557 0.35577 1.00000
Si12 Si 0.01029 0.39557 0.64423 1.00000
C1 C 0.12986 0.42426 0.04518 1.00000
C2 C 0.87014 0.92426 0.95482 1.00000
C3 C 0.37014 0.92426 0.04518 1.00000
C4 C 0.62986 0.42426 0.95482 1.00000
C5 C 0.06816 0.35815 0.96054 1.00000
C6 C 0.93184 0.85815 0.03946 1.00000
C7 C 0.43184 0.85815 0.96054 1.00000
C8 C 0.56816 0.35815 0.03946 1.00000
C9 C 0.08793 0.37803 0.85073 1.00000
C10 C 0.91207 0.87803 0.14927 1.00000
C11 C 0.41207 0.87803 0.85073 1.00000
C12 C 0.58793 0.37803 0.14927 1.00000
C13 C 0.18680 0.46936 0.85176 1.00000
C14 C 0.81320 0.96936 0.14824 1.00000
C15 C 0.31320 0.96936 0.85176 1.00000
C16 C 0.68680 0.46936 0.14824 1.00000
C17 C 0.26780 0.55575 0.89790 1.00000
C18 C 0.73220 0.05575 0.10210 1.00000
C19 C 0.23220 0.05575 0.89790 1.00000
C20 C 0.76780 0.55575 0.10210 1.00000
C21 C 0.21473 0.50371 0.98741 1.00000
C22 C 0.78527 0.00371 0.01259 1.00000
C23 C 0.28527 0.00371 0.98741 1.00000
C24 C 0.71473 0.50371 0.01259 1.00000
C25 C 0.89660 0.93484 0.84054 1.00000
C26 C 0.10340 0.43484 0.15946 1.00000
C27 C 0.60340 0.43484 0.84054 1.00000
C28 C 0.39660 0.93484 0.15946 1.00000
C29 C 0.98232 0.92426 0.65269 1.00000
C30 C 0.01768 0.42426 0.34731 1.00000
C31 C 0.51768 0.42426 0.65269 1.00000
C32 C 0.48232 0.92426 0.34731 1.00000
C33 C 0.57595 0.51430 0.70224 1.00000
C34 C 0.42405 0.01430 0.29776 1.00000
C35 C 0.92405 0.01430 0.70224 1.00000
C36 C 0.07595 0.51430 0.29776 1.00000
C37 C 0.96159 0.85957 0.75118 1.00000
C38 C 0.03841 0.35957 0.24882 1.00000
C39 C 0.53841 0.35957 0.75118 1.00000
C40 C 0.46159 0.85957 0.24882 1.00000
N1 N 0.63040 0.54543 0.79350 1.00000
N2 N 0.36960 0.04543 0.20650 1.00000
N3 N 0.86960 0.04543 0.79350 1.00000
N4 N 0.13040 0.54543 0.20650 1.00000
O1 O 0.99515 0.53274 0.67387 1.00000
O2 O 0.00485 0.03274 0.32613 1.00000
O3 O 0.50485 0.03274 0.67387 1.00000
O4 O 0.49515 0.53274 0.32613 1.00000
O5 O 0.85070 0.69295 0.56615 1.00000
O6 O 0.14930 0.19295 0.43385 1.00000
O7 O 0.64930 0.19295 0.56615 1.00000
O8 O 0.35070 0.69295 0.43385 1.00000
O9 O 0.65942 0.37110 0.42506 1.00000
O10 O 0.34058 0.87110 0.57494 1.00000
O11 O 0.84058 0.87110 0.42506 1.00000
O12 O 0.15942 0.37110 0.57494 1.00000
O13 O 0.98085 0.74340 0.75986 1.00000
O14 O 0.01915 0.24340 0.24014 1.00000
O15 O 0.51915 0.24340 0.75986 1.00000
O16 O 0.48085 0.74340 0.24014 1.00000
O17 O 0.52178 0.32700 0.23573 1.00000
O18 O 0.47822 0.82700 0.76427 1.00000
O19 O 0.97822 0.82700 0.23573 1.00000
O20 O 0.02178 0.32700 0.76427 1.00000
O21 O 0.14790 0.69753 0.58043 1.00000
O22 O 0.85210 0.19753 0.41957 1.00000
O23 O 0.35210 0.19753 0.58043 1.00000
O24 O 0.64790 0.69753 0.41957 1.00000
O25 O 0.36295 0.34756 0.41427 1.00000
O26 O 0.63705 0.84756 0.58573 1.00000
O27 O 0.13705 0.84756 0.41427 1.00000
O28 O 0.86295 0.34756 0.58573 1.00000
