Co2CuNi(RhSe2)8

Alexandria ALEX

Alex-ID: agm010429976 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

Co2CuNi(RhSe2)8

Alex-ID

agm010429976

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

543.46

Å³

Cell a

12.5721

Cell b

12.5721

Cell c

12.5721

α angle

33.65

β angle

33.65

γ angle

33.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co2CuNi(RhSe2)8

2.00 · 7.1%

1.00 · 3.6%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-0.3693

eV/atom

Corrected total energy

-149.1921

Raw total energy

-149.1921

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0263

DOS at Fermi level

13.3170

Total magnetisation

2.4497

μB

Additional Information

Prototype ID

ABC2D8E16_2_spg160

Decomposition

CuNi3(RhSe2)8 Cu3Ni(RhSe2)8 Rh2Se3 Co9Se8 RhSe2

Computed at

2025-03-18 11:23:48

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: agm010429976).

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 agm010429976
data_agm010429976
_cell_length_a     12.57213
_cell_length_b     12.57213
_cell_length_c     12.57213
_cell_angle_alpha  33.64680
_cell_angle_beta   33.64680
_cell_angle_gamma  33.64680
_cell_volume       543.45680
_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 0.56215 0.56215 0.56215 1.00000
  Co2 Co 0.06250 0.06250 0.06250 1.00000
  Cu1 Cu 0.43735 0.43735 0.43735 1.00000
  Ni1 Ni 0.93786 0.93786 0.93786 1.00000
  Rh1 Rh 0.25005 0.25005 0.25005 1.00000
  Rh2 Rh 0.74985 0.74985 0.74985 1.00000
  Rh3 Rh 0.00123 0.50038 0.00123 1.00000
  Rh4 Rh 0.49955 0.99812 0.49955 1.00000
  Rh5 Rh 0.49955 0.49955 0.99812 1.00000
  Rh6 Rh 0.00123 0.00123 0.50038 1.00000
  Rh7 Rh 0.99812 0.49955 0.49955 1.00000
  Rh8 Rh 0.50038 0.00123 0.00123 1.00000
  Se1 Se 0.87261 0.87261 0.87261 1.00000
  Se2 Se 0.36962 0.36962 0.36962 1.00000
  Se3 Se 0.13300 0.61095 0.13300 1.00000
  Se4 Se 0.63939 0.10200 0.63939 1.00000
  Se5 Se 0.13300 0.13300 0.61095 1.00000
  Se6 Se 0.63939 0.63939 0.10200 1.00000
  Se7 Se 0.61095 0.13300 0.13300 1.00000
  Se8 Se 0.10200 0.63939 0.63939 1.00000
  Se9 Se 0.62675 0.62675 0.62675 1.00000
  Se10 Se 0.12771 0.12771 0.12771 1.00000
  Se11 Se 0.36950 0.88497 0.36950 1.00000
  Se12 Se 0.86720 0.38732 0.86720 1.00000
  Se13 Se 0.36950 0.36950 0.88497 1.00000
  Se14 Se 0.86720 0.86720 0.38732 1.00000
  Se15 Se 0.88497 0.36950 0.36950 1.00000
  Se16 Se 0.38732 0.86720 0.86720 1.00000

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