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Co2Se

Alexandria ALEX

Alex-ID: agm005482285 · Space group: C2/m (#12)

Basic Information

Formula
Co2Se
Alex-ID
agm005482285
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.19
ų
Cell a
4.1913
Å
Cell b
4.1913
Å
Cell c
7.2812
Å
α angle
81.42
°
β angle
81.42
°
γ angle
50.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Se
Co
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-35.4410
eV
Raw total energy
-35.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.9550
Total magnetisation
5.1825
μB

Additional Information

Prototype ID

AB2_2411_spg12

Decomposition

Co9Se8 Co

Computed at

2023-03-20 14:36:18.627325

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: agm005482285).

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 agm005482285
data_agm005482285
_cell_length_a     4.19130
_cell_length_b     4.19130
_cell_length_c     7.28117
_cell_angle_alpha  81.41501
_cell_angle_beta   81.41501
_cell_angle_gamma  50.39244
_cell_volume       97.19412
_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 0.51679 0.51679 0.66771 1.00000
  Co2 Co 0.15802 0.15802 0.45148 1.00000
  Co3 Co 0.84198 0.84198 0.54852 1.00000
  Co4 Co 0.48321 0.48321 0.33229 1.00000
  Se1 Se 0.80206 0.80206 0.22476 1.00000
  Se2 Se 0.19794 0.19794 0.77524 1.00000
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