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Co8Cu3RuSe16

Alexandria ALEX

Alex-ID: agm021129031 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Co8Cu3RuSe16
Alex-ID
agm021129031
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
504.88
ų
Cell a
7.0792
Å
Cell b
7.0792
Å
Cell c
10.0743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co8Cu3RuSe16
Co
8.00 · 28.6%
Cu
3.00 · 10.7%
Ru
1.00 · 3.6%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.2690
eV/atom
Corrected total energy
-142.1269
eV
Raw total energy
-142.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

Co9Cu3Se16 Co2CuSe4 Co9Se8 RuSe2

Computed at

2024-11-14 12:54:22.551110

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: agm021129031).

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 agm021129031
data_agm021129031
_cell_length_a     7.07923
_cell_length_b     7.07923
_cell_length_c     10.07434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.88064
_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 0.25132 0.50000 0.62415 1.00000
  Co2 Co 0.75207 0.00000 0.12351 1.00000
  Co3 Co 0.74868 0.50000 0.62415 1.00000
  Co4 Co 0.24793 0.00000 0.12351 1.00000
  Co5 Co 0.00000 0.24793 0.87649 1.00000
  Co6 Co 0.50000 0.74868 0.37585 1.00000
  Co7 Co 0.50000 0.25132 0.37585 1.00000
  Co8 Co 0.00000 0.75207 0.87649 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.74928 1.00000
  Cu3 Cu 0.00000 0.50000 0.25072 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.77132 0.50000 0.86267 1.00000
  Se2 Se 0.27499 0.00000 0.36009 1.00000
  Se3 Se 0.22868 0.50000 0.86267 1.00000
  Se4 Se 0.72501 0.00000 0.36009 1.00000
  Se5 Se 0.50000 0.22868 0.13733 1.00000
  Se6 Se 0.00000 0.72501 0.63991 1.00000
  Se7 Se 0.50000 0.77132 0.13733 1.00000
  Se8 Se 0.00000 0.27499 0.63991 1.00000
  Se9 Se 0.22543 0.00000 0.88901 1.00000
  Se10 Se 0.72434 0.50000 0.38868 1.00000
  Se11 Se 0.77457 0.00000 0.88901 1.00000
  Se12 Se 0.27566 0.50000 0.38868 1.00000
  Se13 Se 0.50000 0.27566 0.61132 1.00000
  Se14 Se 0.00000 0.77457 0.11099 1.00000
  Se15 Se 0.50000 0.72434 0.61132 1.00000
  Se16 Se 0.00000 0.22543 0.11099 1.00000
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