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NiC2(SN3)2

Alexandria ALEX

Alex-ID: agm005508602 · Space group: C2/m (#12)

Basic Information

Formula
NiC2(SN3)2
Alex-ID
agm005508602
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.23
ų
Cell a
7.1051
Å
Cell b
7.1051
Å
Cell c
6.9758
Å
α angle
55.57
°
β angle
55.57
°
γ angle
46.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiC2(SN3)2
Ni
1.00 · 9.1%
C
2.00 · 18.2%
S
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.9525
eV/atom
Formation energy
0.7138
eV/atom
Corrected total energy
-72.3491
eV
Raw total energy
-71.0222
eV

Electronic Structure

Indirect band gap
0.6211
eV
Direct band gap
0.7027
eV
DOS at Fermi level
-0.1252
Total magnetisation
1.9642
μB

Additional Information

Prototype ID

AB2C2D6_959_spg12

Decomposition

Ni(SN)2 N2 C

Computed at

2023-03-15 13:09:12.136870

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: agm005508602).

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 agm005508602
data_agm005508602
_cell_length_a     7.10507
_cell_length_b     7.10507
_cell_length_c     6.97577
_cell_angle_alpha  55.57186
_cell_angle_beta   55.57186
_cell_angle_gamma  46.80488
_cell_volume       202.22623
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  C1 C 0.30338 0.30338 0.62039 1.00000
  C2 C 0.69662 0.69662 0.37961 1.00000
  S1 S 0.43953 0.43953 0.31260 1.00000
  S2 S 0.56047 0.56047 0.68740 1.00000
  N1 N 0.72047 0.21430 0.24565 1.00000
  N2 N 0.21430 0.72047 0.24565 1.00000
  N3 N 0.27953 0.78570 0.75435 1.00000
  N4 N 0.78570 0.27953 0.75435 1.00000
  N5 N 0.19793 0.19793 0.80499 1.00000
  N6 N 0.80207 0.80207 0.19501 1.00000
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