H10C2N12O5
Alexandria ALEXAlex-ID: agm005238057 · Space group: C2/c (#15)
Basic Information
Formula
H10C2N12O5
Alex-ID
agm005238057
Elements
4
Sites
58
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
620.50
ų
Cell a
6.9731
Å
Cell b
6.9731
Å
Cell c
13.7905
Å
α angle
78.20
°
β angle
78.20
°
γ angle
73.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H10C2N12O5
H
20.00 · 34.5%
C
4.00 · 6.9%
N
24.00 · 41.4%
O
10.00 · 17.2%
Energy & Stability
Energy above hull
0.2559
eV/atom
Formation energy
-0.5088
eV/atom
Corrected total energy
-371.6420
eV
Raw total energy
-364.6191
eV
Electronic Structure
Indirect band gap
2.9175
eV
Direct band gap
2.9175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1454
μB
Additional Information
Prototype ID
A2B5C10D12_0_spg15
Decomposition
H6C(NO)2 H5CNO3 HCNO N2
Computed at
2023-05-19 19:40:14.323732
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: agm005238057).
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 agm005238057
data_agm005238057
_cell_length_a 6.97312
_cell_length_b 6.97312
_cell_length_c 13.79049
_cell_angle_alpha 78.20142
_cell_angle_beta 78.20142
_cell_angle_gamma 73.11074
_cell_volume 620.49743
_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
H1 H 0.44061 0.12343 0.72267 1.00000
H2 H 0.55939 0.87657 0.27733 1.00000
H3 H 0.87657 0.55939 0.77733 1.00000
H4 H 0.12343 0.44061 0.22267 1.00000
H5 H 0.25564 0.02616 0.70559 1.00000
H6 H 0.74436 0.97384 0.29441 1.00000
H7 H 0.97384 0.74436 0.79441 1.00000
H8 H 0.02616 0.25564 0.20559 1.00000
H9 H 0.50176 0.93245 0.65231 1.00000
H10 H 0.49824 0.06755 0.34769 1.00000
H11 H 0.06755 0.49824 0.84769 1.00000
H12 H 0.93245 0.50176 0.15231 1.00000
H13 H 0.89984 0.06659 0.80765 1.00000
H14 H 0.10016 0.93341 0.19235 1.00000
H15 H 0.93341 0.10016 0.69235 1.00000
H16 H 0.06659 0.89984 0.30765 1.00000
H17 H 0.36832 0.16778 0.60717 1.00000
H18 H 0.63168 0.83222 0.39283 1.00000
H19 H 0.83222 0.63168 0.89283 1.00000
H20 H 0.16778 0.36832 0.10717 1.00000
C1 C 0.56153 0.23991 0.97262 1.00000
C2 C 0.43847 0.76009 0.02738 1.00000
C3 C 0.76009 0.43847 0.52738 1.00000
C4 C 0.23991 0.56153 0.47262 1.00000
N1 N 0.64130 0.18295 0.88292 1.00000
N2 N 0.35870 0.81705 0.11708 1.00000
N3 N 0.81705 0.35870 0.61708 1.00000
N4 N 0.18295 0.64130 0.38292 1.00000
N5 N 0.48003 0.22504 0.83644 1.00000
N6 N 0.51997 0.77496 0.16356 1.00000
N7 N 0.77496 0.51997 0.66356 1.00000
N8 N 0.22504 0.48003 0.33644 1.00000
N9 N 0.39236 0.06201 0.67184 1.00000
N10 N 0.60764 0.93799 0.32816 1.00000
N11 N 0.93799 0.60764 0.82816 1.00000
N12 N 0.06201 0.39236 0.17184 1.00000
N13 N 0.35967 0.31509 0.98418 1.00000
N14 N 0.64033 0.68491 0.01582 1.00000
N15 N 0.68491 0.64033 0.51582 1.00000
N16 N 0.31509 0.35967 0.48418 1.00000
N17 N 0.31997 0.77354 0.95081 1.00000
N18 N 0.68003 0.22646 0.04919 1.00000
N19 N 0.22646 0.68003 0.54919 1.00000
N20 N 0.77354 0.31997 0.45081 1.00000
N21 N 0.31236 0.30528 0.89645 1.00000
N22 N 0.68764 0.69472 0.10355 1.00000
N23 N 0.69472 0.68764 0.60355 1.00000
N24 N 0.30528 0.31236 0.39645 1.00000
O1 O 0.99192 0.00808 0.75000 1.00000
O2 O 0.00808 0.99192 0.25000 1.00000
O3 O 0.20120 0.86565 0.52417 1.00000
O4 O 0.79880 0.13435 0.47583 1.00000
O5 O 0.13435 0.79880 0.97583 1.00000
O6 O 0.86565 0.20120 0.02417 1.00000
O7 O 0.41327 0.75535 0.86466 1.00000
O8 O 0.58673 0.24465 0.13534 1.00000
O9 O 0.24465 0.58673 0.63534 1.00000
O10 O 0.75535 0.41327 0.36466 1.00000
