HC2N3
Alexandria ALEXAlex-ID: agm005240183 · Space group: Cmce (#64)
Basic Information
Formula
HC2N3
Alex-ID
agm005240183
Elements
3
Sites
72
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
829.34
ų
Cell a
7.6774
Å
Cell b
9.2856
Å
Cell c
12.7748
Å
α angle
90.18
°
β angle
89.57
°
γ angle
114.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HC2N3
H
12.00 · 16.7%
C
24.00 · 33.3%
N
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2250
eV/atom
Corrected total energy
-562.7364
eV
Raw total energy
-562.7364
eV
Electronic Structure
Indirect band gap
2.4233
eV
Direct band gap
2.4248
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3_6274_spg64
Decomposition
HC2N3
Computed at
2024-10-05 19:43:17
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: agm005240183).
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 agm005240183
data_agm005240183
_cell_length_a 7.67738
_cell_length_b 9.28560
_cell_length_c 12.77479
_cell_angle_alpha 90.17855
_cell_angle_beta 89.56710
_cell_angle_gamma 114.39943
_cell_volume 829.34231
_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 0.42009 0.84194 0.95051 1.00000
H2 H 0.37310 0.74935 0.82432 1.00000
H3 H 0.58022 0.15665 0.05733 1.00000
H4 H 0.62679 0.24935 0.18350 1.00000
H5 H 0.38339 0.76865 0.61195 1.00000
H6 H 0.61565 0.23004 0.39590 1.00000
H7 H 0.07938 0.15660 0.45050 1.00000
H8 H 0.12658 0.24930 0.32431 1.00000
H9 H 0.91916 0.84205 0.55730 1.00000
H10 H 0.87251 0.74940 0.68349 1.00000
H11 H 0.11630 0.23010 0.11193 1.00000
H12 H 0.88361 0.76859 0.89590 1.00000
C1 C 0.16074 0.32250 0.96454 1.00000
C2 C 0.07173 0.14702 0.82843 1.00000
C3 C 0.21516 0.43374 0.80282 1.00000
C4 C 0.12752 0.25980 0.65219 1.00000
C5 C 0.26238 0.52813 0.63424 1.00000
C6 C 0.33888 0.67623 0.46454 1.00000
C7 C 0.42764 0.85168 0.32841 1.00000
C8 C 0.23715 0.47061 0.13422 1.00000
C9 C 0.37174 0.73894 0.15216 1.00000
C10 C 0.50576 0.00689 0.18042 1.00000
C11 C 0.49416 0.99179 0.82743 1.00000
C12 C 0.62832 0.25974 0.85567 1.00000
C13 C 0.76280 0.52807 0.87361 1.00000
C14 C 0.57167 0.14699 0.67943 1.00000
C15 C 0.71482 0.43371 0.70504 1.00000
C16 C 0.66005 0.32245 0.54330 1.00000
C17 C 0.73656 0.47056 0.37361 1.00000
C18 C 0.87132 0.73890 0.35566 1.00000
C19 C 0.78439 0.56494 0.20503 1.00000
C20 C 0.92785 0.85165 0.17940 1.00000
C21 C 0.83921 0.67618 0.04329 1.00000
C22 C 0.99350 0.99184 0.68043 1.00000
C23 C 0.28454 0.56498 0.30280 1.00000
C24 C 0.00547 0.00684 0.32739 1.00000
N1 N 0.22592 0.45428 0.90585 1.00000
N2 N 0.08473 0.17159 0.93171 1.00000
N3 N 0.13842 0.28064 0.76121 1.00000
N4 N 0.27760 0.55872 0.73851 1.00000
N5 N 0.05562 0.11642 0.61222 1.00000
N6 N 0.19063 0.38626 0.58928 1.00000
N7 N 0.33051 0.66236 0.57267 1.00000
N8 N 0.27398 0.54445 0.40584 1.00000
N9 N 0.41473 0.82713 0.43169 1.00000
N10 N 0.50004 0.99580 0.28729 1.00000
N11 N 0.36101 0.71807 0.26118 1.00000
N12 N 0.22216 0.44001 0.23848 1.00000
N13 N 0.16909 0.33639 0.07265 1.00000
N14 N 0.30856 0.61249 0.08925 1.00000
N15 N 0.44350 0.88233 0.11220 1.00000
N16 N 0.57708 0.14930 0.13757 1.00000
N17 N 0.42300 0.84936 0.87028 1.00000
N18 N 0.55676 0.11636 0.89564 1.00000
N19 N 0.69177 0.38620 0.91858 1.00000
N20 N 0.83095 0.66230 0.93518 1.00000
N21 N 0.49942 0.00287 0.72056 1.00000
N22 N 0.63855 0.28061 0.74665 1.00000
N23 N 0.77735 0.55868 0.76935 1.00000
N24 N 0.58424 0.17155 0.57614 1.00000
N25 N 0.72503 0.45423 0.60200 1.00000
N26 N 0.66835 0.33633 0.43518 1.00000
N27 N 0.80790 0.61244 0.41858 1.00000
N28 N 0.94300 0.88228 0.39562 1.00000
N29 N 0.72181 0.43997 0.26934 1.00000
N30 N 0.86094 0.71803 0.24664 1.00000
N31 N 0.77389 0.54440 0.10199 1.00000
N32 N 0.91522 0.82708 0.07612 1.00000
N33 N 0.00015 0.99576 0.22052 1.00000
N34 N 0.92224 0.84943 0.63755 1.00000
N35 N 0.99925 0.00290 0.78730 1.00000
N36 N 0.07660 0.14926 0.37025 1.00000
