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Co8Cu3RhSe16

Alexandria ALEX

Alex-ID: agm021008151 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Co8Cu3RhSe16
Alex-ID
agm021008151
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
504.90
ų
Cell a
12.2639
Å
Cell b
12.2639
Å
Cell c
12.2639
Å
α angle
33.66
°
β angle
33.66
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co8Cu3RhSe16
Co
8.00 · 28.6%
Cu
3.00 · 10.7%
Rh
1.00 · 3.6%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.2972
eV/atom
Corrected total energy
-140.9920
eV
Raw total energy
-140.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
10.6323
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Co2CuSe4 Co9Cu3Se16 Co9Se8 RhSe2

Computed at

2024-09-14 18:17:07.560349

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: agm021008151).

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 agm021008151
data_agm021008151
_cell_length_a     12.26393
_cell_length_b     12.26393
_cell_length_c     12.26393
_cell_angle_alpha  33.66295
_cell_angle_beta   33.66295
_cell_angle_gamma  33.66295
_cell_volume       504.90257
_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 0.49938 0.49938 0.49938 1.00000
  Co2 Co 0.00003 0.00003 0.00003 1.00000
  Co3 Co 0.75145 0.24801 0.75145 1.00000
  Co4 Co 0.25062 0.74929 0.25062 1.00000
  Co5 Co 0.24801 0.75145 0.75145 1.00000
  Co6 Co 0.74929 0.25062 0.25062 1.00000
  Co7 Co 0.75145 0.75145 0.24801 1.00000
  Co8 Co 0.25062 0.25062 0.74929 1.00000
  Cu1 Cu 0.68773 0.68773 0.68773 1.00000
  Cu2 Cu 0.31232 0.31232 0.31232 1.00000
  Cu3 Cu 0.81251 0.81251 0.81251 1.00000
  Rh1 Rh 0.18770 0.18770 0.18770 1.00000
  Se1 Se 0.61845 0.61845 0.61845 1.00000
  Se2 Se 0.11886 0.11886 0.11886 1.00000
  Se3 Se 0.39408 0.84280 0.39408 1.00000
  Se4 Se 0.89437 0.34317 0.89437 1.00000
  Se5 Se 0.84280 0.39408 0.39408 1.00000
  Se6 Se 0.34317 0.89437 0.89437 1.00000
  Se7 Se 0.39408 0.39408 0.84280 1.00000
  Se8 Se 0.89437 0.89437 0.34317 1.00000
  Se9 Se 0.88174 0.88174 0.88174 1.00000
  Se10 Se 0.38137 0.38137 0.38137 1.00000
  Se11 Se 0.10599 0.65716 0.10599 1.00000
  Se12 Se 0.60585 0.15667 0.60585 1.00000
  Se13 Se 0.65716 0.10599 0.10599 1.00000
  Se14 Se 0.15667 0.60585 0.60585 1.00000
  Se15 Se 0.10599 0.10599 0.65716 1.00000
  Se16 Se 0.60585 0.60585 0.15667 1.00000
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