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CSN2

Alexandria ALEX

Alex-ID: agm005238189 · Space group: P2_1/c (#14)

Basic Information

Formula
CSN2
Alex-ID
agm005238189
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
316.05
ų
Cell a
4.4147
Å
Cell b
5.4412
Å
Cell c
14.7095
Å
α angle
63.44
°
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
0.6938
eV/atom
Formation energy
0.5051
eV/atom
Corrected total energy
-108.9442
eV
Raw total energy
-106.2904
eV

Electronic Structure

Indirect band gap
2.5457
eV
Direct band gap
2.5845
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8700_spg14

Decomposition

SN C N2

Computed at

2023-05-07 05:13:02.855397

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: agm005238189).

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 agm005238189
data_agm005238189
_cell_length_a     4.41471
_cell_length_b     5.44119
_cell_length_c     14.70952
_cell_angle_alpha  63.43767
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.04540
_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 0.19613 0.69586 0.08334 1.00000
  C2 C 0.69613 0.30414 0.41666 1.00000
  C3 C 0.80387 0.30414 0.91666 1.00000
  C4 C 0.30387 0.69586 0.58334 1.00000
  S1 S 0.07952 0.66903 0.20119 1.00000
  S2 S 0.57952 0.33097 0.29881 1.00000
  S3 S 0.92048 0.33097 0.79881 1.00000
  S4 S 0.42048 0.66903 0.70119 1.00000
  N1 N 0.87472 0.38277 0.22909 1.00000
  N2 N 0.37472 0.61723 0.27091 1.00000
  N3 N 0.12528 0.61723 0.77091 1.00000
  N4 N 0.62528 0.38277 0.72909 1.00000
  N5 N 0.27961 0.75003 0.00110 1.00000
  N6 N 0.77961 0.24997 0.49890 1.00000
  N7 N 0.72039 0.24997 0.99890 1.00000
  N8 N 0.22039 0.75003 0.50110 1.00000
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