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NiSe8

Alexandria ALEX

Alex-ID: agm005504238 · Space group: I4/mmm (#139)

Basic Information

Formula
NiSe8
Alex-ID
agm005504238
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.38
ų
Cell a
8.5460
Å
Cell b
8.5460
Å
Cell c
8.5460
Å
α angle
92.78
°
β angle
92.78
°
γ angle
154.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSe8
Ni
1.00 · 11.1%
Se
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2543
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-32.2111
eV
Raw total energy
-32.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
2.3263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_32_spg139

Decomposition

NiSe2 Se

Computed at

2023-03-19 14:09:30.426054

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: agm005504238).

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 agm005504238
data_agm005504238
_cell_length_a     8.54605
_cell_length_b     8.54605
_cell_length_c     8.54605
_cell_angle_alpha  92.77515
_cell_angle_beta   92.77515
_cell_angle_gamma  154.57752
_cell_volume       261.37840
_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 0.32411 0.67589 0.00000 1.00000
  Se2 Se 0.67589 0.32411 0.00000 1.00000
  Se3 Se 0.00000 0.19380 0.19380 1.00000
  Se4 Se 0.67589 0.67589 0.35177 1.00000
  Se5 Se 0.19380 0.00000 0.19380 1.00000
  Se6 Se 0.32411 0.32411 0.64823 1.00000
  Se7 Se 0.00000 0.80620 0.80620 1.00000
  Se8 Se 0.80620 0.00000 0.80620 1.00000
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