Navigation

HEAS Data Platform · Materials Science Database

Co2Se

Alexandria ALEX

Alex-ID: agm005434462 · Space group: I4/mcm (#140)

Basic Information

Formula
Co2Se
Alex-ID
agm005434462
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
82.70
ų
Cell a
4.8993
Å
Cell b
4.8993
Å
Cell c
4.8993
Å
α angle
120.35
°
β angle
120.35
°
γ angle
89.39
°

Composition

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

Energy & Stability

Energy above hull
0.4326
eV/atom
Formation energy
0.2452
eV/atom
Corrected total energy
-34.0052
eV
Raw total energy
-34.0052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.7258
Total magnetisation
5.5573
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

Co9Se8 Co

Computed at

2023-03-20 14:26:23.839672

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: agm005434462).

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 agm005434462
data_agm005434462
_cell_length_a     4.89926
_cell_length_b     4.89926
_cell_length_c     4.89926
_cell_angle_alpha  120.35276
_cell_angle_beta   120.35276
_cell_angle_gamma  89.39009
_cell_volume       82.70417
_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 0.68001 0.81999 0.50000 1.00000
  Co2 Co 0.31999 0.18001 0.50000 1.00000
  Co3 Co 0.81999 0.31999 0.13997 1.00000
  Co4 Co 0.18001 0.68001 0.86003 1.00000
  Se1 Se 0.75000 0.75000 0.00000 1.00000
  Se2 Se 0.25000 0.25000 0.00000 1.00000
Get direct link