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Cu2SiNiSe3S

Alexandria ALEX

Alex-ID: agm010884232 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Cu2SiNiSe3S
Alex-ID
agm010884232
Elements
5
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.03
ų
Cell a
5.4302
Å
Cell b
5.4302
Å
Cell c
6.6079
Å
α angle
65.93
°
β angle
65.93
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SiNiSe3S
Cu
2.00 · 25.0%
Si
1.00 · 12.5%
Ni
1.00 · 12.5%
Se
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.3503
eV/atom
Corrected total energy
-36.9283
eV
Raw total energy
-36.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.3722
Total magnetisation
1.1082
μB

Additional Information

Prototype ID

ABCD2E3_22_spg8

Decomposition

Cu3SiSe4 Cu3SiS4 Ni3Se4 SiNi2 SiS2

Computed at

2024-05-15 15:02:05.547049

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: agm010884232).

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 agm010884232
data_agm010884232
_cell_length_a     5.43025
_cell_length_b     5.43025
_cell_length_c     6.60793
_cell_angle_alpha  65.92994
_cell_angle_beta   65.92994
_cell_angle_gamma  90.20275
_cell_volume       159.03069
_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 0.72814 0.25634 0.51182 1.00000
  Cu2 Cu 0.25634 0.72814 0.51182 1.00000
  Si1 Si 0.49446 0.49446 0.99640 1.00000
  Ni1 Ni 0.02052 0.02052 0.98074 1.00000
  Se1 Se 0.86875 0.86875 0.75381 1.00000
  Se2 Se 0.12704 0.62928 0.24042 1.00000
  Se3 Se 0.62928 0.12704 0.24042 1.00000
  S1 S 0.37546 0.37546 0.76458 1.00000
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