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NiSe4

Alexandria ALEX

Alex-ID: agm005407854 · Space group: I4/m (#87)

Basic Information

Formula
NiSe4
Alex-ID
agm005407854
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
114.60
ų
Cell a
6.1421
Å
Cell b
6.1421
Å
Cell c
6.1421
Å
α angle
94.06
°
β angle
94.06
°
γ angle
149.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSe4
Ni
1.00 · 20.0%
Se
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3413
eV/atom
Formation energy
0.1831
eV/atom
Corrected total energy
-18.8309
eV
Raw total energy
-18.8309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1094
eV
DOS at Fermi level
2.4928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_368_spg139

Decomposition

NiSe2 Se

Computed at

2023-03-17 19:00:42.435735

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: agm005407854).

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 agm005407854
data_agm005407854
_cell_length_a     6.14214
_cell_length_b     6.14214
_cell_length_c     6.14214
_cell_angle_alpha  94.06170
_cell_angle_beta   94.06170
_cell_angle_gamma  149.13056
_cell_volume       114.60267
_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 0.29414 0.60346 0.89759 1.00000
  Se2 Se 0.60346 0.70586 0.30932 1.00000
  Se3 Se 0.70586 0.39654 0.10241 1.00000
  Se4 Se 0.39654 0.29414 0.69068 1.00000
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