H6C(NO)2
Alexandria ALEXAlex-ID: agm005232968 · Space group: Pbca (#61)
Basic Information
Formula
H6C(NO)2
Alex-ID
agm005232968
Elements
4
Sites
88
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
786.48
ų
Cell a
6.8547
Å
Cell b
6.6491
Å
Cell c
17.2560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H6C(NO)2
H
48.00 · 54.5%
C
8.00 · 9.1%
N
16.00 · 18.2%
O
16.00 · 18.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9687
eV/atom
Corrected total energy
-521.1108
eV
Raw total energy
-509.8741
eV
Electronic Structure
Indirect band gap
4.8869
eV
Direct band gap
4.8869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D6_1647_spg61
Decomposition
H6C(NO)2
Computed at
2024-10-05 06:09:17
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: agm005232968).
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 agm005232968
data_agm005232968
_cell_length_a 6.85470
_cell_length_b 6.64906
_cell_length_c 17.25596
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 786.48059
_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 0.25375 0.30928 0.04010 1.00000
H2 H 0.74625 0.69072 0.95990 1.00000
H3 H 0.24625 0.69072 0.54010 1.00000
H4 H 0.74625 0.80928 0.45990 1.00000
H5 H 0.75375 0.30928 0.45990 1.00000
H6 H 0.25375 0.19072 0.54010 1.00000
H7 H 0.75375 0.19072 0.95990 1.00000
H8 H 0.24625 0.80928 0.04010 1.00000
H9 H 0.09557 0.15575 0.25880 1.00000
H10 H 0.90443 0.84425 0.74120 1.00000
H11 H 0.40443 0.84425 0.75880 1.00000
H12 H 0.90443 0.65575 0.24120 1.00000
H13 H 0.59557 0.15575 0.24120 1.00000
H14 H 0.09557 0.34425 0.75880 1.00000
H15 H 0.59557 0.34425 0.74120 1.00000
H16 H 0.40443 0.65575 0.25880 1.00000
H17 H 0.12729 0.37899 0.48929 1.00000
H18 H 0.87271 0.62101 0.51071 1.00000
H19 H 0.37271 0.62101 0.98929 1.00000
H20 H 0.87271 0.87899 0.01071 1.00000
H21 H 0.62729 0.37899 0.01071 1.00000
H22 H 0.12729 0.12101 0.98929 1.00000
H23 H 0.62729 0.12101 0.51071 1.00000
H24 H 0.37271 0.87899 0.48929 1.00000
H25 H 0.04368 0.24951 0.34765 1.00000
H26 H 0.95632 0.75049 0.65235 1.00000
H27 H 0.45632 0.75049 0.84765 1.00000
H28 H 0.95632 0.74951 0.15235 1.00000
H29 H 0.54368 0.24951 0.15235 1.00000
H30 H 0.04368 0.25049 0.84765 1.00000
H31 H 0.54368 0.25049 0.65235 1.00000
H32 H 0.45632 0.74951 0.34765 1.00000
H33 H 0.49528 0.99952 0.17242 1.00000
H34 H 0.50472 0.00048 0.82758 1.00000
H35 H 0.00472 0.00048 0.67242 1.00000
H36 H 0.50472 0.49952 0.32758 1.00000
H37 H 0.99528 0.99952 0.32758 1.00000
H38 H 0.49528 0.50048 0.67242 1.00000
H39 H 0.99528 0.50048 0.82758 1.00000
H40 H 0.00472 0.49952 0.17242 1.00000
H41 H 0.22731 0.08017 0.34004 1.00000
H42 H 0.77269 0.91983 0.65996 1.00000
H43 H 0.27269 0.91983 0.84004 1.00000
H44 H 0.77269 0.58017 0.15996 1.00000
H45 H 0.72731 0.08017 0.15996 1.00000
H46 H 0.22731 0.41983 0.84004 1.00000
H47 H 0.72731 0.41983 0.65996 1.00000
H48 H 0.27269 0.58017 0.34004 1.00000
C1 C 0.06832 0.14481 0.10747 1.00000
C2 C 0.93168 0.85519 0.89253 1.00000
C3 C 0.43168 0.85519 0.60747 1.00000
C4 C 0.93168 0.64481 0.39253 1.00000
C5 C 0.56832 0.14481 0.39253 1.00000
C6 C 0.06832 0.35519 0.60747 1.00000
C7 C 0.56832 0.35519 0.89253 1.00000
C8 C 0.43168 0.64481 0.10747 1.00000
N1 N 0.08962 0.12082 0.31863 1.00000
N2 N 0.91038 0.87918 0.68137 1.00000
N3 N 0.41038 0.87918 0.81863 1.00000
N4 N 0.91038 0.62082 0.18137 1.00000
N5 N 0.58962 0.12082 0.18137 1.00000
N6 N 0.08962 0.37918 0.81863 1.00000
N7 N 0.58962 0.37918 0.68137 1.00000
N8 N 0.41038 0.62082 0.31863 1.00000
N9 N 0.16956 0.18386 0.04114 1.00000
N10 N 0.83044 0.81614 0.95886 1.00000
N11 N 0.33044 0.81614 0.54114 1.00000
N12 N 0.83044 0.68386 0.45886 1.00000
N13 N 0.66956 0.18386 0.45886 1.00000
N14 N 0.16956 0.31614 0.54114 1.00000
N15 N 0.66956 0.31614 0.95886 1.00000
N16 N 0.33044 0.68386 0.04114 1.00000
O1 O 0.44111 0.00093 0.39380 1.00000
O2 O 0.55889 0.99907 0.60620 1.00000
O3 O 0.05889 0.99907 0.89380 1.00000
O4 O 0.55889 0.50093 0.10620 1.00000
O5 O 0.94111 0.00093 0.10620 1.00000
O6 O 0.44111 0.49907 0.89380 1.00000
O7 O 0.94111 0.49907 0.60620 1.00000
O8 O 0.05889 0.50093 0.39380 1.00000
O9 O 0.10523 0.25116 0.16787 1.00000
O10 O 0.89477 0.74884 0.83213 1.00000
O11 O 0.39477 0.74884 0.66787 1.00000
O12 O 0.89477 0.75116 0.33213 1.00000
O13 O 0.60523 0.25116 0.33213 1.00000
O14 O 0.10523 0.24884 0.66787 1.00000
O15 O 0.60523 0.24884 0.83213 1.00000
O16 O 0.39477 0.75116 0.16787 1.00000
