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CoSe3

Alexandria ALEX

Alex-ID: agm005496309 · Space group: I4/mmm (#139)

Basic Information

Formula
CoSe3
Alex-ID
agm005496309
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.03
ų
Cell a
12.3800
Å
Cell b
12.3800
Å
Cell c
12.3800
Å
α angle
162.26
°
β angle
162.26
°
γ angle
25.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSe3
Co
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6502
eV/atom
Formation energy
0.4214
eV/atom
Corrected total energy
-31.8202
eV
Raw total energy
-31.8202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.0591
Total magnetisation
1.4312
μB

Additional Information

Prototype ID

AB3_1613_spg139

Decomposition

CoSe2 Se

Computed at

2023-03-18 19:17:52.469118

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: agm005496309).

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 agm005496309
data_agm005496309
_cell_length_a     12.37997
_cell_length_b     12.37997
_cell_length_c     12.37997
_cell_angle_alpha  162.26406
_cell_angle_beta   162.26406
_cell_angle_gamma  25.18463
_cell_volume       176.02600
_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 0.68840 0.68840 0.00000 1.00000
  Co2 Co 0.31160 0.31160 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.85441 0.85441 0.00000 1.00000
  Se6 Se 0.14559 0.14559 0.00000 1.00000
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