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CoAgSe2

Alexandria ALEX

Alex-ID: agm003059618 · Space group: Pnma (#62)

Basic Information

Formula
CoAgSe2
Alex-ID
agm003059618
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
337.53
ų
Cell a
7.8934
Å
Cell b
3.3256
Å
Cell c
12.8579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAgSe2
Co
4.00 · 25.0%
Se
8.00 · 50.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.0941
eV/atom
Corrected total energy
-69.3300
eV
Raw total energy
-69.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
9.8999
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

ABC2_1135_spg62

Decomposition

Ag CoSe2

Computed at

2023-03-25 01:30:08.482172

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: agm003059618).

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 agm003059618
data_agm003059618
_cell_length_a     7.89342
_cell_length_b     3.32562
_cell_length_c     12.85786
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99917
_cell_angle_gamma  90.00000
_cell_volume       337.52530
_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 0.53805 0.25000 0.42240 1.00000
  Co2 Co 0.96195 0.75000 0.92240 1.00000
  Co3 Co 0.46195 0.75000 0.57760 1.00000
  Co4 Co 0.03805 0.25000 0.07760 1.00000
  Se1 Se 0.66980 0.25000 0.58061 1.00000
  Se2 Se 0.83020 0.75000 0.08061 1.00000
  Se3 Se 0.33020 0.75000 0.41939 1.00000
  Se4 Se 0.16980 0.25000 0.91939 1.00000
  Se5 Se 0.30523 0.25000 0.66570 1.00000
  Se6 Se 0.19478 0.75000 0.16570 1.00000
  Se7 Se 0.69477 0.75000 0.33430 1.00000
  Se8 Se 0.80522 0.25000 0.83430 1.00000
  Ag1 Ag 0.99992 0.25000 0.59639 1.00000
  Ag2 Ag 0.50008 0.75000 0.09640 1.00000
  Ag3 Ag 0.00008 0.75000 0.40361 1.00000
  Ag4 Ag 0.49992 0.25000 0.90360 1.00000
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