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CuC2(SN3)2

Alexandria ALEX

Alex-ID: agm005266897 · Space group: C2/m (#12)

Basic Information

Formula
CuC2(SN3)2
Alex-ID
agm005266897
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.60
ų
Cell a
6.4586
Å
Cell b
6.4586
Å
Cell c
5.9587
Å
α angle
63.95
°
β angle
63.95
°
γ angle
78.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuC2(SN3)2
Cu
1.00 · 9.1%
C
2.00 · 18.2%
S
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
1.8533
eV/atom
Formation energy
1.6901
eV/atom
Corrected total energy
-59.9860
eV
Raw total energy
-58.6591
eV

Electronic Structure

Indirect band gap
0.0979
eV
Direct band gap
0.2692
eV
DOS at Fermi level
3.6043
Total magnetisation
8.9997
μB

Additional Information

Prototype ID

AB2C2D6_961_spg12

Decomposition

CuSN N2 C SN

Computed at

2023-04-21 10:41:10.309008

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: agm005266897).

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 agm005266897
data_agm005266897
_cell_length_a     6.45861
_cell_length_b     6.45861
_cell_length_c     5.95873
_cell_angle_alpha  63.94864
_cell_angle_beta   63.94864
_cell_angle_gamma  78.24101
_cell_volume       200.60030
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  C1 C 0.71901 0.71901 0.93666 1.00000
  C2 C 0.28099 0.28099 0.06334 1.00000
  S1 S 0.72562 0.72562 0.20854 1.00000
  S2 S 0.27438 0.27438 0.79146 1.00000
  N1 N 0.18675 0.86028 0.74356 1.00000
  N2 N 0.13972 0.81325 0.25644 1.00000
  N3 N 0.81325 0.13972 0.25644 1.00000
  N4 N 0.86028 0.18675 0.74356 1.00000
  N5 N 0.70781 0.70781 0.74981 1.00000
  N6 N 0.29219 0.29219 0.25019 1.00000
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