Navigation

HEAS Data Platform · Materials Science Database

AgSe5

Alexandria ALEX

Alex-ID: agm005223788 · Space group: Cc (#9)

Basic Information

Formula
AgSe5
Alex-ID
agm005223788
Elements
2
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
381.60
ų
Cell a
9.4281
Å
Cell b
9.4281
Å
Cell c
6.5247
Å
α angle
88.68
°
β angle
88.68
°
γ angle
138.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSe5
Ag
2.00 · 16.7%
Se
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-39.7396
eV
Raw total energy
-39.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_590_spg9

Decomposition

AgSe2 Se

Computed at

2023-05-06 05:50:55.941630

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: agm005223788).

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 agm005223788
data_agm005223788
_cell_length_a     9.42811
_cell_length_b     9.42811
_cell_length_c     6.52466
_cell_angle_alpha  88.67642
_cell_angle_beta   88.67642
_cell_angle_gamma  138.74677
_cell_volume       381.60341
_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 0.36847 0.40549 0.63799 1.00000
  Ag2 Ag 0.40549 0.36847 0.13799 1.00000
  Se1 Se 0.17701 0.06809 0.87283 1.00000
  Se2 Se 0.06809 0.17701 0.37283 1.00000
  Se3 Se 0.36452 0.00139 0.77478 1.00000
  Se4 Se 0.00139 0.36452 0.27478 1.00000
  Se5 Se 0.34274 0.73153 0.26666 1.00000
  Se6 Se 0.73153 0.34274 0.76666 1.00000
  Se7 Se 0.58036 0.76882 0.04762 1.00000
  Se8 Se 0.76882 0.58036 0.54762 1.00000
  Se9 Se 0.76482 0.50698 0.20023 1.00000
  Se10 Se 0.50698 0.76482 0.70023 1.00000
Get direct link