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AgSe2

Alexandria ALEX

Alex-ID: agm005432491 · Space group: C2/m (#12)

Basic Information

Formula
AgSe2
Alex-ID
agm005432491
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.76
ų
Cell a
8.5651
Å
Cell b
8.5651
Å
Cell c
4.9756
Å
α angle
89.47
°
β angle
89.47
°
γ angle
25.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSe2
Ag
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-19.2395
eV
Raw total energy
-19.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
1.9309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2770_spg12

Decomposition

AgSe2

Computed at

2023-03-21 21:11:54.108803

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: agm005432491).

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 agm005432491
data_agm005432491
_cell_length_a     8.56513
_cell_length_b     8.56513
_cell_length_c     4.97560
_cell_angle_alpha  89.47140
_cell_angle_beta   89.47140
_cell_angle_gamma  25.43515
_cell_volume       156.76419
_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
  Ag1 Ag 0.35443 0.35443 0.95643 1.00000
  Ag2 Ag 0.64557 0.64557 0.04357 1.00000
  Se1 Se 0.77643 0.77643 0.68723 1.00000
  Se2 Se 0.94718 0.94718 0.15698 1.00000
  Se3 Se 0.05282 0.05282 0.84302 1.00000
  Se4 Se 0.22357 0.22357 0.31277 1.00000
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