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Ni5Se8Cl

Alexandria ALEX

Alex-ID: agm006114966 · Space group: C2/m (#12)

Basic Information

Formula
Ni5Se8Cl
Alex-ID
agm006114966
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.58
ų
Cell a
3.6319
Å
Cell b
7.7965
Å
Cell c
9.4803
Å
α angle
101.91
°
β angle
101.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Se8Cl
Ni
5.00 · 35.7%
Se
8.00 · 57.1%
Cl
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-62.0803
eV
Raw total energy
-62.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

NiSeCl NiSe2 Ni3Se4

Computed at

2023-08-11 03:01:42.757343

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: agm006114966).

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 agm006114966
data_agm006114966
_cell_length_a     3.63186
_cell_length_b     7.79646
_cell_length_c     9.48026
_cell_angle_alpha  101.90696
_cell_angle_beta   101.04316
_cell_angle_gamma  89.99999
_cell_volume       257.58167
_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 0.29791 0.66761 0.59581 1.00000
  Ni2 Ni 0.70215 0.33207 0.40429 1.00000
  Ni3 Ni 0.34250 0.02217 0.68500 1.00000
  Ni4 Ni 0.65746 0.97753 0.31493 1.00000
  Ni5 Ni 0.00006 0.99969 0.00012 1.00000
  Se1 Se 0.23311 0.14974 0.46622 1.00000
  Se2 Se 0.76684 0.85002 0.53368 1.00000
  Se3 Se 0.17386 0.50625 0.34772 1.00000
  Se4 Se 0.82620 0.49339 0.65241 1.00000
  Se5 Se 0.09128 0.81834 0.18256 1.00000
  Se6 Se 0.90874 0.18091 0.81748 1.00000
  Se7 Se 0.43147 0.83995 0.86293 1.00000
  Se8 Se 0.56855 0.15972 0.13710 1.00000
  Cl1 Cl 0.49988 0.50261 0.99975 1.00000
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