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CuNiSe2

Alexandria ALEX

Alex-ID: agm005702186 · Space group: P2_1/m (#11)

Basic Information

Formula
CuNiSe2
Alex-ID
agm005702186
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
157.00
ų
Cell a
3.5883
Å
Cell b
6.2575
Å
Cell c
7.2307
Å
α angle
104.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNiSe2
Cu
2.00 · 25.0%
Ni
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.1011
eV/atom
Corrected total energy
-34.6591
eV
Raw total energy
-34.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
4.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_375_spg11

Decomposition

Cu3Se2 Ni3Se4

Computed at

2023-07-13 01:04:17.787449

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: agm005702186).

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 agm005702186
data_agm005702186
_cell_length_a     3.58832
_cell_length_b     6.25745
_cell_length_c     7.23068
_cell_angle_alpha  104.75723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.00050
_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 0.25000 0.15273 0.00868 1.00000
  Cu2 Cu 0.75000 0.84727 0.99132 1.00000
  Ni1 Ni 0.25000 0.75091 0.49164 1.00000
  Ni2 Ni 0.75000 0.24909 0.50836 1.00000
  Se1 Se 0.75000 0.87034 0.31583 1.00000
  Se2 Se 0.25000 0.35630 0.32668 1.00000
  Se3 Se 0.75000 0.64370 0.67332 1.00000
  Se4 Se 0.25000 0.12966 0.68417 1.00000
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