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Ni3(Se2Cl)2

Alexandria ALEX

Alex-ID: agm005653112 · Space group: P-6m2 (#187)

Basic Information

Formula
Ni3(Se2Cl)2
Alex-ID
agm005653112
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
184.48
ų
Cell a
3.5132
Å
Cell b
3.5132
Å
Cell c
17.2586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(Se2Cl)2
Ni
3.00 · 33.3%
Se
4.00 · 44.4%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-0.3075
eV/atom
Corrected total energy
-36.5890
eV
Raw total energy
-36.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.3441
Total magnetisation
1.6246
μB

Additional Information

Prototype ID

A2B3C4_803_spg187

Decomposition

NiSeCl NiSe2

Computed at

2023-06-26 21:31:49.291128

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: agm005653112).

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 agm005653112
data_agm005653112
_cell_length_a     3.51325
_cell_length_b     3.51325
_cell_length_c     17.25857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       184.48135
_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 0.33459 1.00000
  Ni2 Ni 0.00000 0.00000 0.66541 1.00000
  Ni3 Ni 0.66667 0.33333 0.00000 1.00000
  Se1 Se 0.66667 0.33333 0.41054 1.00000
  Se2 Se 0.66667 0.33333 0.73930 1.00000
  Se3 Se 0.66667 0.33333 0.26070 1.00000
  Se4 Se 0.66667 0.33333 0.58946 1.00000
  Cl1 Cl 0.00000 0.00000 0.91423 1.00000
  Cl2 Cl 0.00000 0.00000 0.08577 1.00000
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