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Cu2SiNiS4

Alexandria ALEX

Alex-ID: agm011109750 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Cu2SiNiS4
Alex-ID
agm011109750
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
281.15
ų
Cell a
6.1040
Å
Cell b
6.2891
Å
Cell c
7.3237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SiNiS4
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Ni
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.7037
eV/atom
Corrected total energy
-83.3320
eV
Raw total energy
-78.0243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.1853
Total magnetisation
3.3368
μB

Additional Information

Prototype ID

ABC2D4_408_spg59

Decomposition

Cu3SiS4 SiS2 Ni3S2

Computed at

2024-04-10 18:53:03.619891

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: agm011109750).

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 agm011109750
data_agm011109750
_cell_length_a     6.10399
_cell_length_b     6.28912
_cell_length_c     7.32374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.14896
_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 0.50779 0.82933 0.75140 1.00000
  Cu2 Cu 0.50779 0.82933 0.24860 1.00000
  Cu3 Cu 0.00779 0.17067 0.74860 1.00000
  Cu4 Cu 0.00779 0.17067 0.25140 1.00000
  Si1 Si 0.49940 0.33518 0.50000 1.00000
  Si2 Si 0.99940 0.66482 0.00000 1.00000
  Ni1 Ni 0.00174 0.66025 0.50000 1.00000
  Ni2 Ni 0.50174 0.33975 0.00000 1.00000
  S1 S 0.88271 0.82508 0.75596 1.00000
  S2 S 0.88271 0.82508 0.24404 1.00000
  S3 S 0.38271 0.17492 0.74404 1.00000
  S4 S 0.38271 0.17492 0.25596 1.00000
  S5 S 0.85527 0.33447 0.50000 1.00000
  S6 S 0.35527 0.66553 0.00000 1.00000
  S7 S 0.37158 0.65557 0.50000 1.00000
  S8 S 0.87158 0.34443 0.00000 1.00000
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