CoCu(Ni5Se8)2

Alexandria ALEX

Alex-ID: agm010445181 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

CoCu(Ni5Se8)2

Alex-ID

agm010445181

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

503.79

Å³

Cell a

12.2219

Cell b

12.2219

Cell c

12.2219

α angle

33.81

β angle

33.81

γ angle

33.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoCu(Ni5Se8)2

1.00 · 3.6%

10.00 · 35.7%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0189

eV/atom

Formation energy

-0.2770

eV/atom

Corrected total energy

-132.7269

Raw total energy

-132.7270

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.0341

Total magnetisation

-0.0007

μB

Additional Information

Prototype ID

ABC10D16_4_spg160

Decomposition

Co2Cu3(NiSe3)4 Co3Cu2NiSe8 Ni3Se4

Computed at

2025-02-02 00:15:32

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: agm010445181).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010445181
data_agm010445181
_cell_length_a     12.22188
_cell_length_b     12.22188
_cell_length_c     12.22188
_cell_angle_alpha  33.81324
_cell_angle_beta   33.81324
_cell_angle_gamma  33.81324
_cell_volume       503.79197
_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
  Co1 Co 0.56160 0.56160 0.56160 1.00000
  Cu1 Cu 0.06279 0.06279 0.06279 1.00000
  Ni1 Ni 0.74998 0.74998 0.74998 1.00000
  Ni2 Ni 0.24967 0.24967 0.24967 1.00000
  Ni3 Ni 0.99985 0.50284 0.99985 1.00000
  Ni4 Ni 0.49902 0.99859 0.49902 1.00000
  Ni5 Ni 0.99859 0.49902 0.49902 1.00000
  Ni6 Ni 0.50284 0.99985 0.99985 1.00000
  Ni7 Ni 0.49902 0.49902 0.99859 1.00000
  Ni8 Ni 0.99985 0.99985 0.50284 1.00000
  Ni9 Ni 0.43751 0.43751 0.43751 1.00000
  Ni10 Ni 0.93802 0.93802 0.93802 1.00000
  Se1 Se 0.13235 0.13235 0.13235 1.00000
  Se2 Se 0.62657 0.62657 0.62657 1.00000
  Se3 Se 0.85633 0.40396 0.85633 1.00000
  Se4 Se 0.36540 0.89145 0.36540 1.00000
  Se5 Se 0.40396 0.85633 0.85633 1.00000
  Se6 Se 0.89145 0.36540 0.36540 1.00000
  Se7 Se 0.85633 0.85633 0.40396 1.00000
  Se8 Se 0.36540 0.36540 0.89145 1.00000
  Se9 Se 0.37046 0.37046 0.37046 1.00000
  Se10 Se 0.87081 0.87081 0.87081 1.00000
  Se11 Se 0.63846 0.10262 0.63846 1.00000
  Se12 Se 0.13782 0.60314 0.13782 1.00000
  Se13 Se 0.10262 0.63846 0.63846 1.00000
  Se14 Se 0.60314 0.13782 0.13782 1.00000
  Se15 Se 0.63846 0.63846 0.10262 1.00000
  Se16 Se 0.13782 0.13782 0.60314 1.00000

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