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CuNiSe3

Alexandria ALEX

Alex-ID: agm005745656 · Space group: C2/m (#12)

Basic Information

Formula
CuNiSe3
Alex-ID
agm005745656
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.45
ų
Cell a
3.6887
Å
Cell b
5.9267
Å
Cell c
9.7011
Å
α angle
69.24
°
β angle
89.46
°
γ angle
71.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNiSe3
Cu
2.00 · 20.0%
Ni
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1539
eV/atom
Corrected total energy
-42.3705
eV
Raw total energy
-42.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0635
eV
DOS at Fermi level
5.2284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1552_spg12

Decomposition

NiSe2 CuSe

Computed at

2023-07-04 23:21:14.647091

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: agm005745656).

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 agm005745656
data_agm005745656
_cell_length_a     3.68868
_cell_length_b     5.92669
_cell_length_c     9.70114
_cell_angle_alpha  69.24491
_cell_angle_beta   89.45536
_cell_angle_gamma  71.21958
_cell_volume       186.44608
_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 0.70941 0.51222 0.56767 1.00000
  Cu2 Cu 0.02917 0.87281 0.45627 1.00000
  Ni1 Ni 0.51100 0.90370 0.85217 1.00000
  Ni2 Ni 0.22912 0.48133 0.17177 1.00000
  Se1 Se 0.57024 0.78322 0.11525 1.00000
  Se2 Se 0.24014 0.45979 0.42439 1.00000
  Se3 Se 0.84995 0.21072 0.81486 1.00000
  Se4 Se 0.88989 0.17433 0.20907 1.00000
  Se5 Se 0.49873 0.92525 0.59954 1.00000
  Se6 Se 0.16999 0.60179 0.90866 1.00000
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