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CoAgSe2

Alexandria ALEX

Alex-ID: agm003059622 · Space group: C2/c (#15)

Basic Information

Formula
CoAgSe2
Alex-ID
agm003059622
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
147.83
ų
Cell a
13.7638
Å
Cell b
5.1265
Å
Cell c
5.1265
Å
α angle
98.46
°
β angle
133.60
°
γ angle
46.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAgSe2
Co
2.00 · 25.0%
Se
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-33.9737
eV
Raw total energy
-33.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
5.5855
Total magnetisation
0.8635
μB

Additional Information

Prototype ID

ABC2_1403_spg15

Decomposition

Ag CoSe2

Computed at

2015-07-29 23:57:50

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: agm003059622).

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 agm003059622
data_agm003059622
_cell_length_a     13.76379
_cell_length_b     5.12655
_cell_length_c     5.12655
_cell_angle_alpha  98.45965
_cell_angle_beta   133.60421
_cell_angle_gamma  46.39579
_cell_volume       147.82821
_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 0.25439 0.60804 0.62055 1.00000
  Co2 Co 0.75439 0.87945 0.89196 1.00000
  Se1 Se 0.16751 0.22704 0.55018 1.00000
  Se2 Se 0.66751 0.94982 0.27296 1.00000
  Se3 Se 0.34125 0.53774 0.23956 1.00000
  Se4 Se 0.84125 0.26044 0.96226 1.00000
  Ag1 Ag 0.25414 0.19917 0.21080 1.00000
  Ag2 Ag 0.75414 0.28920 0.30083 1.00000
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