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CoSe3

Alexandria ALEX

Alex-ID: agm005489485 · Space group: Cmcm (#63)

Basic Information

Formula
CoSe3
Alex-ID
agm005489485
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.30
ų
Cell a
7.7570
Å
Cell b
7.7570
Å
Cell c
3.3222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.58
°

Composition

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

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-34.9912
eV
Raw total energy
-34.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5013
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3_1326_spg194

Decomposition

CoSe2 Se

Computed at

2023-03-18 18:44:32.508301

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: agm005489485).

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 agm005489485
data_agm005489485
_cell_length_a     7.75700
_cell_length_b     7.75700
_cell_length_c     3.32217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.58137
_cell_volume       180.30278
_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 0.69801 0.30199 0.75000 1.00000
  Co2 Co 0.30199 0.69801 0.25000 1.00000
  Se1 Se 0.17679 0.82321 0.75000 1.00000
  Se2 Se 0.82321 0.17679 0.25000 1.00000
  Se3 Se 0.54295 0.75606 0.75000 1.00000
  Se4 Se 0.45705 0.24394 0.25000 1.00000
  Se5 Se 0.75606 0.54295 0.25000 1.00000
  Se6 Se 0.24394 0.45705 0.75000 1.00000
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