Navigation

HEAS Data Platform · Materials Science Database

CSN2

Alexandria ALEX

Alex-ID: agm005291006 · Space group: P2_1/c (#14)

Basic Information

Formula
CSN2
Alex-ID
agm005291006
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
299.30
ų
Cell a
4.4049
Å
Cell b
4.7057
Å
Cell c
14.4862
Å
α angle
94.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSN2
C
4.00 · 25.0%
S
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6933
eV/atom
Formation energy
0.5046
eV/atom
Corrected total energy
-108.9521
eV
Raw total energy
-106.2983
eV

Electronic Structure

Indirect band gap
2.3436
eV
Direct band gap
2.4780
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8702_spg14

Decomposition

SN C N2

Computed at

2023-05-07 03:42:20.253727

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: agm005291006).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005291006
data_agm005291006
_cell_length_a     4.40491
_cell_length_b     4.70566
_cell_length_c     14.48617
_cell_angle_alpha  94.60825
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.29891
_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 0.66036 0.13301 0.60983 1.00000
  C2 C 0.16036 0.86699 0.89017 1.00000
  C3 C 0.33964 0.86699 0.39017 1.00000
  C4 C 0.83964 0.13301 0.10983 1.00000
  S1 S 0.53298 0.91388 0.69368 1.00000
  S2 S 0.03298 0.08612 0.80632 1.00000
  S3 S 0.46702 0.08612 0.30632 1.00000
  S4 S 0.96702 0.91388 0.19368 1.00000
  N1 N 0.32454 0.17623 0.74893 1.00000
  N2 N 0.82454 0.82377 0.75107 1.00000
  N3 N 0.67546 0.82377 0.25107 1.00000
  N4 N 0.17546 0.17623 0.24893 1.00000
  N5 N 0.75181 0.25289 0.54788 1.00000
  N6 N 0.25181 0.74711 0.95212 1.00000
  N7 N 0.24819 0.74711 0.45212 1.00000
  N8 N 0.74819 0.25289 0.04788 1.00000
Get direct link