H7C7(NO2)3
Alexandria ALEXAlex-ID: agm005233366 · Space group: Pbca (#61)
Basic Information
Formula
H7C7(NO2)3
Alex-ID
agm005233366
Elements
4
Sites
184
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,060.69
ų
Cell a
10.9404
Å
Cell b
14.9015
Å
Cell c
12.6401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7C7(NO2)3
H
56.00 · 30.4%
C
56.00 · 30.4%
N
24.00 · 13.0%
O
48.00 · 26.1%
Energy & Stability
Energy above hull
0.2572
eV/atom
Formation energy
-0.7341
eV/atom
Corrected total energy
-1,261.8872
eV
Raw total energy
-1,228.1773
eV
Electronic Structure
Indirect band gap
3.5080
eV
Direct band gap
3.5080
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B6C7D7_1_spg61
Decomposition
H5CNO3 HCNO CO2 C
Computed at
2024-10-06 05:14:32
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: agm005233366).
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 agm005233366
data_agm005233366
_cell_length_a 10.94036
_cell_length_b 14.90154
_cell_length_c 12.64009
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2060.69088
_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 0.76878 0.14071 0.16742 1.00000
H2 H 0.73122 0.85929 0.66742 1.00000
H3 H 0.26878 0.35929 0.83258 1.00000
H4 H 0.23122 0.64071 0.33258 1.00000
H5 H 0.23122 0.85929 0.83258 1.00000
H6 H 0.26878 0.14071 0.33258 1.00000
H7 H 0.73122 0.64071 0.16742 1.00000
H8 H 0.76878 0.35929 0.66742 1.00000
H9 H 0.13091 0.07560 0.17485 1.00000
H10 H 0.36909 0.92440 0.67485 1.00000
H11 H 0.63091 0.42440 0.82515 1.00000
H12 H 0.86909 0.57560 0.32515 1.00000
H13 H 0.86909 0.92440 0.82515 1.00000
H14 H 0.63091 0.07560 0.32515 1.00000
H15 H 0.36909 0.57560 0.17485 1.00000
H16 H 0.13091 0.42440 0.67485 1.00000
H17 H 0.03235 0.08605 0.31143 1.00000
H18 H 0.46765 0.91395 0.81143 1.00000
H19 H 0.53235 0.41395 0.68857 1.00000
H20 H 0.96765 0.58605 0.18857 1.00000
H21 H 0.96765 0.91395 0.68857 1.00000
H22 H 0.53235 0.08605 0.18857 1.00000
H23 H 0.46765 0.58605 0.31143 1.00000
H24 H 0.03235 0.41395 0.81143 1.00000
H25 H 0.72710 0.37107 0.14887 1.00000
H26 H 0.77290 0.62893 0.64887 1.00000
H27 H 0.22710 0.12893 0.85113 1.00000
H28 H 0.27290 0.87107 0.35113 1.00000
H29 H 0.27290 0.62893 0.85113 1.00000
H30 H 0.22710 0.37107 0.35113 1.00000
H31 H 0.77290 0.87107 0.14887 1.00000
H32 H 0.72710 0.12893 0.64887 1.00000
H33 H 0.90656 0.38923 0.10420 1.00000
H34 H 0.59344 0.61077 0.60420 1.00000
H35 H 0.40656 0.11077 0.89580 1.00000
H36 H 0.09344 0.88923 0.39580 1.00000
H37 H 0.09344 0.61077 0.89580 1.00000
H38 H 0.40656 0.38923 0.39580 1.00000
H39 H 0.59344 0.88923 0.10420 1.00000
H40 H 0.90656 0.11077 0.60420 1.00000
H41 H 0.93525 0.20644 0.92773 1.00000
H42 H 0.56475 0.79356 0.42773 1.00000
H43 H 0.43525 0.29356 0.07227 1.00000
H44 H 0.06475 0.70644 0.57227 1.00000
H45 H 0.06475 0.79356 0.07227 1.00000
H46 H 0.43525 0.20644 0.57227 1.00000
H47 H 0.56475 0.70644 0.92773 1.00000
H48 H 0.93525 0.29356 0.42773 1.00000
H49 H 0.71280 0.02708 0.93195 1.00000
H50 H 0.78720 0.97292 0.43195 1.00000
H51 H 0.21280 0.47292 0.06805 1.00000
H52 H 0.28720 0.52708 0.56805 1.00000
H53 H 0.28720 0.97292 0.06805 1.00000
H54 H 0.21280 0.02708 0.56805 1.00000
H55 H 0.78720 0.52708 0.93195 1.00000
H56 H 0.71280 0.47292 0.43195 1.00000
C1 C 0.84480 0.16144 0.11583 1.00000
C2 C 0.65520 0.83856 0.61583 1.00000
C3 C 0.34480 0.33856 0.88417 1.00000
C4 C 0.15520 0.66144 0.38417 1.00000
C5 C 0.15520 0.83856 0.88417 1.00000
C6 C 0.34480 0.16144 0.38417 1.00000
C7 C 0.65520 0.66144 0.11583 1.00000
C8 C 0.84480 0.33856 0.61583 1.00000
C9 C 0.06167 0.09808 0.11701 1.00000
C10 C 0.43833 0.90192 0.61701 1.00000
C11 C 0.56167 0.40192 0.88299 1.00000
C12 C 0.93833 0.59808 0.38299 1.00000
C13 C 0.93833 0.90192 0.88299 1.00000
C14 C 0.56167 0.09808 0.38299 1.00000
C15 C 0.43833 0.59808 0.11701 1.00000
C16 C 0.06167 0.40192 0.61701 1.00000
C17 C 0.94741 0.11376 0.27749 1.00000
C18 C 0.55259 0.88624 0.77749 1.00000
C19 C 0.44741 0.38624 0.72251 1.00000
C20 C 0.05259 0.61376 0.22251 1.00000
C21 C 0.05259 0.88624 0.72251 1.00000
C22 C 0.44741 0.11376 0.22251 1.00000
C23 C 0.55259 0.61376 0.27749 1.00000
C24 C 0.94741 0.38624 0.77749 1.00000
C25 C 0.72551 0.29712 0.14959 1.00000
C26 C 0.77449 0.70288 0.64959 1.00000
C27 C 0.22551 0.20288 0.85041 1.00000
C28 C 0.27449 0.79712 0.35041 1.00000
C29 C 0.27449 0.70288 0.85041 1.00000
C30 C 0.22551 0.29712 0.35041 1.00000
C31 C 0.77449 0.79712 0.14959 1.00000
C32 C 0.72551 0.20288 0.64959 1.00000
C33 C 0.93351 0.31831 0.09264 1.00000
C34 C 0.56649 0.68169 0.59264 1.00000
C35 C 0.43351 0.18169 0.90736 1.00000
C36 C 0.06649 0.81831 0.40736 1.00000
C37 C 0.06649 0.68169 0.90736 1.00000
C38 C 0.43351 0.31831 0.40736 1.00000
C39 C 0.56649 0.81831 0.09264 1.00000
C40 C 0.93351 0.18169 0.59264 1.00000
C41 C 0.87540 0.14753 0.91862 1.00000
C42 C 0.62460 0.85247 0.41862 1.00000
C43 C 0.37539 0.35247 0.08138 1.00000
C44 C 0.12460 0.64753 0.58138 1.00000
C45 C 0.12460 0.85247 0.08138 1.00000
C46 C 0.37539 0.14753 0.58138 1.00000
C47 C 0.62460 0.64753 0.91862 1.00000
C48 C 0.87540 0.35247 0.41862 1.00000
C49 C 0.73164 0.05214 0.01220 1.00000
C50 C 0.76836 0.94786 0.51220 1.00000
C51 C 0.23164 0.44786 0.98780 1.00000
C52 C 0.26836 0.55214 0.48780 1.00000
C53 C 0.26836 0.94786 0.98780 1.00000
C54 C 0.23164 0.05214 0.48780 1.00000
C55 C 0.76836 0.55214 0.01220 1.00000
C56 C 0.73164 0.44786 0.51220 1.00000
N1 N 0.95493 0.12708 0.16769 1.00000
N2 N 0.54507 0.87292 0.66769 1.00000
N3 N 0.45493 0.37292 0.83231 1.00000
N4 N 0.04507 0.62708 0.33231 1.00000
N5 N 0.04507 0.87292 0.83231 1.00000
N6 N 0.45493 0.12708 0.33231 1.00000
N7 N 0.54507 0.62708 0.16769 1.00000
N8 N 0.95493 0.37292 0.66769 1.00000
N9 N 0.83701 0.25958 0.11515 1.00000
N10 N 0.66299 0.74042 0.61515 1.00000
N11 N 0.33701 0.24042 0.88485 1.00000
N12 N 0.16299 0.75958 0.38485 1.00000
N13 N 0.16299 0.74042 0.88485 1.00000
N14 N 0.33701 0.25958 0.38485 1.00000
N15 N 0.66299 0.75958 0.11515 1.00000
N16 N 0.83701 0.24042 0.61515 1.00000
N17 N 0.81868 0.12021 0.01381 1.00000
N18 N 0.68132 0.87979 0.51381 1.00000
N19 N 0.31868 0.37979 0.98619 1.00000
N20 N 0.18132 0.62021 0.48619 1.00000
N21 N 0.18132 0.87979 0.98619 1.00000
N22 N 0.31868 0.12021 0.48619 1.00000
N23 N 0.68132 0.62021 0.01381 1.00000
N24 N 0.81868 0.37979 0.51381 1.00000
O1 O 0.07735 0.09561 0.02147 1.00000
O2 O 0.42265 0.90439 0.52147 1.00000
O3 O 0.57735 0.40439 0.97853 1.00000
O4 O 0.92265 0.59561 0.47853 1.00000
O5 O 0.92265 0.90439 0.97853 1.00000
O6 O 0.57735 0.09561 0.47853 1.00000
O7 O 0.42265 0.59561 0.02147 1.00000
O8 O 0.07735 0.40439 0.52147 1.00000
O9 O 0.85578 0.13054 0.32931 1.00000
O10 O 0.64422 0.86946 0.82931 1.00000
O11 O 0.35578 0.36946 0.67069 1.00000
O12 O 0.14422 0.63054 0.17069 1.00000
O13 O 0.14422 0.86946 0.67069 1.00000
O14 O 0.35578 0.13054 0.17069 1.00000
O15 O 0.64422 0.63054 0.32931 1.00000
O16 O 0.85578 0.36946 0.82931 1.00000
O17 O 0.63780 0.25205 0.17625 1.00000
O18 O 0.86220 0.74795 0.67625 1.00000
O19 O 0.13780 0.24795 0.82375 1.00000
O20 O 0.36220 0.75205 0.32375 1.00000
O21 O 0.36220 0.74795 0.82375 1.00000
O22 O 0.13780 0.25205 0.32375 1.00000
O23 O 0.86220 0.75205 0.17625 1.00000
O24 O 0.63780 0.24795 0.67625 1.00000
O25 O 0.03460 0.29436 0.06287 1.00000
O26 O 0.46540 0.70564 0.56287 1.00000
O27 O 0.53460 0.20564 0.93713 1.00000
O28 O 0.96540 0.79436 0.43713 1.00000
O29 O 0.96540 0.70564 0.93713 1.00000
O30 O 0.53460 0.29436 0.43713 1.00000
O31 O 0.46540 0.79436 0.06287 1.00000
O32 O 0.03460 0.20564 0.56287 1.00000
O33 O 0.85725 0.10935 0.83458 1.00000
O34 O 0.64275 0.89065 0.33458 1.00000
O35 O 0.35725 0.39065 0.16542 1.00000
O36 O 0.14275 0.60935 0.66542 1.00000
O37 O 0.14275 0.89065 0.16542 1.00000
O38 O 0.35725 0.10935 0.66542 1.00000
O39 O 0.64275 0.60935 0.83458 1.00000
O40 O 0.85725 0.39065 0.33458 1.00000
O41 O 0.68149 0.02378 0.09251 1.00000
O42 O 0.81851 0.97622 0.59251 1.00000
O43 O 0.18149 0.47622 0.90749 1.00000
O44 O 0.31851 0.52378 0.40749 1.00000
O45 O 0.31851 0.97622 0.90749 1.00000
O46 O 0.18149 0.02378 0.40749 1.00000
O47 O 0.81851 0.52378 0.09251 1.00000
O48 O 0.68149 0.47622 0.59251 1.00000
