H9C3N6ClO5
Alexandria ALEXAlex-ID: agm005237035 · Space group: P-1 (#2)
Basic Information
Formula
H9C3N6ClO5
Alex-ID
agm005237035
Elements
5
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
513.08
ų
Cell a
5.8666
Å
Cell b
7.7111
Å
Cell c
12.1382
Å
α angle
101.83
°
β angle
92.04
°
γ angle
106.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H9C3N6ClO5
H
18.00 · 37.5%
C
6.00 · 12.5%
N
12.00 · 25.0%
Cl
2.00 · 4.2%
O
10.00 · 20.8%
Energy & Stability
Energy above hull
0.3354
eV/atom
Formation energy
-0.6444
eV/atom
Corrected total energy
-292.1071
eV
Raw total energy
-285.0841
eV
Electronic Structure
Indirect band gap
4.4795
eV
Direct band gap
4.4888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D6E9_0_spg2
Decomposition
H5CNO3 HCNO H4NCl CO2 N2
Computed at
2024-10-05 14:30:12
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: agm005237035).
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 agm005237035
data_agm005237035
_cell_length_a 5.86662
_cell_length_b 7.71105
_cell_length_c 12.13822
_cell_angle_alpha 101.83308
_cell_angle_beta 92.03982
_cell_angle_gamma 106.37340
_cell_volume 513.08478
_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 0.18496 0.12690 0.36967 1.00000
H2 H 0.81504 0.87310 0.63033 1.00000
H3 H 0.62485 0.77020 0.13011 1.00000
H4 H 0.37515 0.22980 0.86989 1.00000
H5 H 0.99466 0.30619 0.28829 1.00000
H6 H 0.00534 0.69381 0.71171 1.00000
H7 H 0.10556 0.46100 0.92299 1.00000
H8 H 0.89444 0.53900 0.07701 1.00000
H9 H 0.75067 0.30995 0.44189 1.00000
H10 H 0.24933 0.69005 0.55811 1.00000
H11 H 0.16902 0.50777 0.79012 1.00000
H12 H 0.83098 0.49223 0.20988 1.00000
H13 H 0.49000 0.07278 0.92332 1.00000
H14 H 0.51000 0.92722 0.07668 1.00000
H15 H 0.16169 0.49114 0.58057 1.00000
H16 H 0.83831 0.50886 0.41943 1.00000
H17 H 0.62178 0.97832 0.70248 1.00000
H18 H 0.37822 0.02168 0.29752 1.00000
C1 C 0.22142 0.15958 0.20669 1.00000
C2 C 0.77858 0.84042 0.79331 1.00000
C3 C 0.05324 0.35702 0.12779 1.00000
C4 C 0.94676 0.64298 0.87221 1.00000
C5 C 0.29120 0.20453 0.02885 1.00000
C6 C 0.70880 0.79547 0.97115 1.00000
N1 N 0.15967 0.32538 0.03357 1.00000
N2 N 0.84033 0.67462 0.96643 1.00000
N3 N 0.24939 0.08668 0.29493 1.00000
N4 N 0.75061 0.91332 0.70507 1.00000
N5 N 0.32713 0.12013 0.11317 1.00000
N6 N 0.67287 0.87987 0.88683 1.00000
N7 N 0.07818 0.27358 0.21501 1.00000
N8 N 0.92182 0.72642 0.78499 1.00000
N9 N 0.60750 0.83424 0.06614 1.00000
N10 N 0.39250 0.16576 0.93386 1.00000
N11 N 0.08145 0.52885 0.86021 1.00000
N12 N 0.91855 0.47115 0.13979 1.00000
Cl1 Cl 0.40404 0.23451 0.63032 1.00000
Cl2 Cl 0.59596 0.76549 0.36968 1.00000
O1 O 0.22196 0.24899 0.54942 1.00000
O2 O 0.77804 0.75101 0.45058 1.00000
O3 O 0.58904 0.63666 0.26124 1.00000
O4 O 0.41096 0.36334 0.73876 1.00000
O5 O 0.36193 0.71836 0.41164 1.00000
O6 O 0.63807 0.28164 0.58836 1.00000
O7 O 0.17046 0.62083 0.61237 1.00000
O8 O 0.82954 0.37917 0.38763 1.00000
O9 O 0.34209 0.04539 0.64797 1.00000
O10 O 0.65791 0.95461 0.35203 1.00000
