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CuNi11Se16

Alexandria ALEX

Alex-ID: agm010445631 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
CuNi11Se16
Alex-ID
agm010445631
Elements
3
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
505.81
ų
Cell a
12.2716
Å
Cell b
12.2716
Å
Cell c
12.2716
Å
α angle
33.66
°
β angle
33.66
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi11Se16
Cu
1.00 · 3.6%
Ni
11.00 · 39.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.2798
eV/atom
Corrected total energy
-131.4657
eV
Raw total energy
-131.4657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8028
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB11C16_8_spg160

Decomposition

Cu(NiSe2)2 Ni3Se4

Computed at

2025-01-26 09:27:41

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: agm010445631).

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 agm010445631
data_agm010445631
_cell_length_a     12.27159
_cell_length_b     12.27159
_cell_length_c     12.27159
_cell_angle_alpha  33.66154
_cell_angle_beta   33.66154
_cell_angle_gamma  33.66154
_cell_volume       505.81000
_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 0.56283 0.56283 0.56283 1.00000
  Ni1 Ni 0.74983 0.74983 0.74983 1.00000
  Ni2 Ni 0.25003 0.25003 0.25003 1.00000
  Ni3 Ni 0.99949 0.49911 0.99949 1.00000
  Ni4 Ni 0.49978 0.00200 0.49978 1.00000
  Ni5 Ni 0.00200 0.49978 0.49978 1.00000
  Ni6 Ni 0.49911 0.99949 0.99949 1.00000
  Ni7 Ni 0.49978 0.49978 0.00200 1.00000
  Ni8 Ni 0.99949 0.99949 0.49911 1.00000
  Ni9 Ni 0.43782 0.43782 0.43782 1.00000
  Ni10 Ni 0.93752 0.93752 0.93752 1.00000
  Ni11 Ni 0.06203 0.06203 0.06203 1.00000
  Se1 Se 0.12808 0.12808 0.12808 1.00000
  Se2 Se 0.63175 0.63175 0.63175 1.00000
  Se3 Se 0.86243 0.39623 0.86243 1.00000
  Se4 Se 0.35698 0.90378 0.35698 1.00000
  Se5 Se 0.39623 0.86243 0.86243 1.00000
  Se6 Se 0.90378 0.35698 0.35698 1.00000
  Se7 Se 0.86243 0.86243 0.39623 1.00000
  Se8 Se 0.35698 0.35698 0.90378 1.00000
  Se9 Se 0.37084 0.37084 0.37084 1.00000
  Se10 Se 0.87053 0.87053 0.87053 1.00000
  Se11 Se 0.63843 0.10251 0.63843 1.00000
  Se12 Se 0.13875 0.60222 0.13875 1.00000
  Se13 Se 0.10251 0.63843 0.63843 1.00000
  Se14 Se 0.60222 0.13875 0.13875 1.00000
  Se15 Se 0.63843 0.63843 0.10251 1.00000
  Se16 Se 0.13875 0.13875 0.60222 1.00000
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