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Ni3(Se2S)2

Alexandria ALEX

Alex-ID: agm005653003 · Space group: P-6m2 (#187)

Basic Information

Formula
Ni3(Se2S)2
Alex-ID
agm005653003
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
178.10
ų
Cell a
3.5205
Å
Cell b
3.5205
Å
Cell c
16.5930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(Se2S)2
Ni
3.00 · 33.3%
Se
4.00 · 44.4%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-41.8250
eV
Raw total energy
-40.4981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_803_spg187

Decomposition

NiSe2 Ni3S4 Se

Computed at

2023-06-29 01:34:00.426251

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: agm005653003).

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 agm005653003
data_agm005653003
_cell_length_a     3.52054
_cell_length_b     3.52054
_cell_length_c     16.59302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       178.10442
_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 0.33318 1.00000
  Ni2 Ni 1.00000 0.00000 0.66682 1.00000
  Ni3 Ni 0.66667 0.33333 0.00000 1.00000
  Se1 Se 0.66667 0.33333 0.41243 1.00000
  Se2 Se 0.66667 0.33333 0.74673 1.00000
  Se3 Se 0.66667 0.33333 0.25327 1.00000
  Se4 Se 0.66667 0.33333 0.58757 1.00000
  S1 S 0.00000 0.00000 0.93510 1.00000
  S2 S 1.00000 0.00000 0.06490 1.00000
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