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AgSe2

Alexandria ALEX

Alex-ID: agm005456466 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AgSe2
Alex-ID
agm005456466
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
143.95
ų
Cell a
4.2322
Å
Cell b
4.2322
Å
Cell c
9.2796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
0.1314
eV/atom
Corrected total energy
-18.8765
eV
Raw total energy
-18.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_71_spg194

Decomposition

AgSe2

Computed at

2023-03-21 21:13:53.890267

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: agm005456466).

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 agm005456466
data_agm005456466
_cell_length_a     4.23224
_cell_length_b     4.23224
_cell_length_c     9.27961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.94632
_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 0.00000 0.00000 0.25000 1.00000
  Ag2 Ag 0.00000 0.00000 0.75000 1.00000
  Se1 Se 0.66667 0.33333 0.38696 1.00000
  Se2 Se 0.33333 0.66667 0.88696 1.00000
  Se3 Se 0.33333 0.66667 0.61304 1.00000
  Se4 Se 0.66667 0.33333 0.11304 1.00000
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