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Cu(NiSe2)2

Alexandria ALEX

Alex-ID: agm039925035 · Space group: Fd-3m (#227)

Basic Information

Formula
Cu(NiSe2)2
Alex-ID
agm039925035
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
260.69
ų
Cell a
7.1705
Å
Cell b
7.1705
Å
Cell c
7.1705
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiSe2)2
Cu
2.00 · 14.3%
Ni
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2483
eV/atom
Corrected total energy
-62.8571
eV
Raw total energy
-62.8571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3763_spg46

Decomposition

Cu(NiSe2)2

Computed at

2024-11-15 10:19:00.048829

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: agm039925035).

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 agm039925035
data_agm039925035
_cell_length_a     7.17048
_cell_length_b     7.17048
_cell_length_c     7.17048
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       260.69355
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.25000 0.25000 0.25000 1.00000
  Ni1 Ni 0.62500 0.62500 0.12500 1.00000
  Ni2 Ni 0.62500 0.12500 0.62500 1.00000
  Ni3 Ni 0.12500 0.62500 0.62500 1.00000
  Ni4 Ni 0.62500 0.62500 0.62500 1.00000
  Se1 Se 0.86319 0.86319 0.86319 1.00000
  Se2 Se 0.86319 0.86319 0.41044 1.00000
  Se3 Se 0.86319 0.41044 0.86319 1.00000
  Se4 Se 0.41044 0.86319 0.86319 1.00000
  Se5 Se 0.38681 0.38681 0.38681 1.00000
  Se6 Se 0.38681 0.38681 0.83956 1.00000
  Se7 Se 0.38681 0.83956 0.38681 1.00000
  Se8 Se 0.83956 0.38681 0.38681 1.00000
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