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NiSeCl6

Alexandria ALEX

Alex-ID: agm005807549 · Space group: C2/m (#12)

Basic Information

Formula
NiSeCl6
Alex-ID
agm005807549
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.63
ų
Cell a
6.0685
Å
Cell b
6.7250
Å
Cell c
6.7249
Å
α angle
126.38
°
β angle
98.55
°
γ angle
98.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSeCl6
Ni
1.00 · 12.5%
Se
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.7555
eV/atom
Corrected total energy
-22.8417
eV
Raw total energy
-22.8417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1174
eV
DOS at Fermi level
4.9450
Total magnetisation
1.5811
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

SeCl4 NiCl2

Computed at

2023-07-24 18:17:44.911468

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: agm005807549).

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 agm005807549
data_agm005807549
_cell_length_a     6.06852
_cell_length_b     6.72495
_cell_length_c     6.72495
_cell_angle_alpha  126.37893
_cell_angle_beta   98.54581
_cell_angle_gamma  98.54578
_cell_volume       208.62551
_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 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.76245 0.62694 0.89804 1.00000
  Cl2 Cl 0.76245 0.89804 0.62694 1.00000
  Cl3 Cl 0.23755 0.10196 0.37306 1.00000
  Cl4 Cl 0.23755 0.37306 0.10196 1.00000
  Cl5 Cl 0.74300 0.25684 0.25684 1.00000
  Cl6 Cl 0.25700 0.74316 0.74316 1.00000
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