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Co5Se3

Alexandria ALEX

Alex-ID: agm005497724 · Space group: Cmmm (#65)

Basic Information

Formula
Co5Se3
Alex-ID
agm005497724
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.91
ų
Cell a
5.3242
Å
Cell b
5.3242
Å
Cell c
3.8280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5Se3
Co
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3911
eV/atom
Formation energy
0.1803
eV/atom
Corrected total energy
-44.6482
eV
Raw total energy
-44.6482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
8.8763
Total magnetisation
5.4877
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Co9Se8 Co

Computed at

2023-03-18 18:26:37.917956

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: agm005497724).

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 agm005497724
data_agm005497724
_cell_length_a     5.32417
_cell_length_b     5.32417
_cell_length_c     3.82799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79754
_cell_volume       104.91216
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.27589 0.27589 0.50000 1.00000
  Co5 Co 0.72411 0.72411 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.81206 0.18794 0.50000 1.00000
  Se3 Se 0.18794 0.81206 0.50000 1.00000
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