CN
Alexandria ALEXAlex-ID: agm070929311 · Space group: P4_332 (#212)
Basic Information
Formula
CN
Alex-ID
agm070929311
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
624.34
ų
Cell a
8.5468
Å
Cell b
8.5468
Å
Cell c
8.5468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CN
C
24.00 · 50.0%
N
24.00 · 50.0%
Energy & Stability
Energy above hull
0.5995
eV/atom
Formation energy
0.5995
eV/atom
Corrected total energy
-383.4551
eV
Raw total energy
-383.4551
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0587
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11370_spg212
Decomposition
N2 C
Computed at
2024-08-07 16:33:42.294378
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: agm070929311).
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 agm070929311
data_agm070929311
_cell_length_a 8.54685
_cell_length_b 8.54685
_cell_length_c 8.54685
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 624.33528
_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
C1 C 0.47126 0.33404 0.38758 1.00000
C2 C 0.02874 0.66596 0.88758 1.00000
C3 C 0.52874 0.83404 0.11242 1.00000
C4 C 0.97126 0.16596 0.61242 1.00000
C5 C 0.38758 0.47126 0.33404 1.00000
C6 C 0.88758 0.02874 0.66596 1.00000
C7 C 0.11242 0.52874 0.83404 1.00000
C8 C 0.61242 0.97126 0.16596 1.00000
C9 C 0.33404 0.38758 0.47126 1.00000
C10 C 0.66596 0.88758 0.02874 1.00000
C11 C 0.83404 0.11242 0.52874 1.00000
C12 C 0.16596 0.61242 0.97126 1.00000
C13 C 0.58404 0.22126 0.36242 1.00000
C14 C 0.91596 0.77874 0.86242 1.00000
C15 C 0.08404 0.27874 0.63758 1.00000
C16 C 0.41596 0.72126 0.13758 1.00000
C17 C 0.72126 0.13758 0.41596 1.00000
C18 C 0.27874 0.63758 0.08404 1.00000
C19 C 0.77874 0.86242 0.91596 1.00000
C20 C 0.22126 0.36242 0.58404 1.00000
C21 C 0.63758 0.08404 0.27874 1.00000
C22 C 0.13758 0.41596 0.72126 1.00000
C23 C 0.36242 0.58404 0.22126 1.00000
C24 C 0.86242 0.91596 0.77874 1.00000
N1 N 0.72747 0.53103 0.06012 1.00000
N2 N 0.77253 0.46897 0.56012 1.00000
N3 N 0.27253 0.03103 0.43988 1.00000
N4 N 0.22747 0.96897 0.93988 1.00000
N5 N 0.06012 0.72747 0.53103 1.00000
N6 N 0.56012 0.77253 0.46897 1.00000
N7 N 0.43988 0.27253 0.03103 1.00000
N8 N 0.93988 0.22747 0.96897 1.00000
N9 N 0.53103 0.06012 0.72747 1.00000
N10 N 0.46897 0.56012 0.77253 1.00000
N11 N 0.03103 0.43988 0.27253 1.00000
N12 N 0.96897 0.93988 0.22747 1.00000
N13 N 0.78103 0.47747 0.68988 1.00000
N14 N 0.71897 0.52253 0.18988 1.00000
N15 N 0.28103 0.02253 0.31012 1.00000
N16 N 0.21897 0.97747 0.81012 1.00000
N17 N 0.97747 0.81012 0.21897 1.00000
N18 N 0.02253 0.31012 0.28103 1.00000
N19 N 0.52253 0.18988 0.71897 1.00000
N20 N 0.47747 0.68988 0.78103 1.00000
N21 N 0.31012 0.28103 0.02253 1.00000
N22 N 0.81012 0.21897 0.97747 1.00000
N23 N 0.68988 0.78103 0.47747 1.00000
N24 N 0.18988 0.71897 0.52253 1.00000
