H6C5N
Alexandria ALEXAlex-ID: agm091661787 · Space group: P2_1/c (#14)
Basic Information
Formula
H6C5N
Alex-ID
agm091661787
Elements
3
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
503.96
ų
Cell a
5.6752
Å
Cell b
7.7263
Å
Cell c
11.6536
Å
α angle
90.11
°
β angle
80.49
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H6C5N
H
24.00 · 50.0%
C
20.00 · 41.7%
N
4.00 · 8.3%
Energy & Stability
Energy above hull
0.1354
eV/atom
Formation energy
-0.1625
eV/atom
Corrected total energy
-301.8411
eV
Raw total energy
-301.8411
eV
Electronic Structure
Indirect band gap
4.1456
eV
Direct band gap
4.1538
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB5C6_964_spg14
Decomposition
H4C C H3N
Computed at
2025-05-29 03:25:25
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: agm091661787).
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 agm091661787
data_agm091661787
_cell_length_a 5.67517
_cell_length_b 7.72633
_cell_length_c 11.65359
_cell_angle_alpha 90.10942
_cell_angle_beta 80.48546
_cell_angle_gamma 90.00122
_cell_volume 503.95934
_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 0.73707 0.01437 0.98380 1.00000
H2 H 0.26338 0.51071 0.51591 1.00000
H3 H 0.26293 0.98563 0.01620 1.00000
H4 H 0.73662 0.48929 0.48409 1.00000
H5 H 0.87808 0.82283 0.01904 1.00000
H6 H 0.11773 0.32145 0.47971 1.00000
H7 H 0.12192 0.17717 0.98096 1.00000
H8 H 0.88227 0.67855 0.52029 1.00000
H9 H 0.04784 0.83888 0.22552 1.00000
H10 H 0.95080 0.33908 0.27360 1.00000
H11 H 0.95216 0.16112 0.77448 1.00000
H12 H 0.04920 0.66092 0.72640 1.00000
H13 H 0.53499 0.21376 0.16993 1.00000
H14 H 0.46452 0.71263 0.33086 1.00000
H15 H 0.46501 0.78624 0.83007 1.00000
H16 H 0.53548 0.28737 0.66914 1.00000
H17 H 0.89026 0.95220 0.42545 1.00000
H18 H 0.10865 0.45306 0.07416 1.00000
H19 H 0.10974 0.04780 0.57455 1.00000
H20 H 0.89135 0.54694 0.92584 1.00000
H21 H 0.55166 0.19631 0.40209 1.00000
H22 H 0.44788 0.69633 0.09862 1.00000
H23 H 0.44834 0.80369 0.59791 1.00000
H24 H 0.55212 0.30367 0.90138 1.00000
C1 C 0.65023 0.13085 0.21168 1.00000
C2 C 0.34916 0.63012 0.28873 1.00000
C3 C 0.34977 0.86915 0.78832 1.00000
C4 C 0.65084 0.36988 0.71127 1.00000
C5 C 0.81313 0.01109 0.15566 1.00000
C6 C 0.18605 0.51036 0.34419 1.00000
C7 C 0.18687 0.98891 0.84434 1.00000
C8 C 0.81395 0.48964 0.65581 1.00000
C9 C 0.65993 0.12306 0.33315 1.00000
C10 C 0.33933 0.62304 0.16724 1.00000
C11 C 0.34007 0.87694 0.66685 1.00000
C12 C 0.66067 0.37696 0.83276 1.00000
C13 C 0.87720 0.96461 0.02979 1.00000
C14 C 0.12185 0.46331 0.46983 1.00000
C15 C 0.12280 0.03539 0.97021 1.00000
C16 C 0.87815 0.53669 0.53017 1.00000
C17 C 0.82932 0.99927 0.34781 1.00000
C18 C 0.16961 0.49967 0.15203 1.00000
C19 C 0.17068 0.00073 0.65219 1.00000
C20 C 0.83039 0.50033 0.84797 1.00000
N1 N 0.91995 0.93316 0.24019 1.00000
N2 N 0.07892 0.43315 0.25933 1.00000
N3 N 0.08005 0.06684 0.75981 1.00000
N4 N 0.92108 0.56685 0.74067 1.00000
