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Ag4Se5

Alexandria ALEX

Alex-ID: agm005504491 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag4Se5
Alex-ID
agm005504491
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.14
ų
Cell a
7.4310
Å
Cell b
7.4310
Å
Cell c
7.4310
Å
α angle
93.24
°
β angle
93.24
°
γ angle
152.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Se5
Ag
4.00 · 44.4%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3105
eV/atom
Formation energy
0.2587
eV/atom
Corrected total energy
-26.5301
eV
Raw total energy
-26.5301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
2.0439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

AgSe2 Ag2Se

Computed at

2023-03-19 15:14:35.929989

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: agm005504491).

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 agm005504491
data_agm005504491
_cell_length_a     7.43100
_cell_length_b     7.43100
_cell_length_c     7.43100
_cell_angle_alpha  93.24269
_cell_angle_beta   93.24269
_cell_angle_gamma  152.48244
_cell_volume       184.14445
_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 0.34333 0.00000 0.34333 1.00000
  Ag2 Ag 0.65667 0.00000 0.65667 1.00000
  Ag3 Ag 0.00000 0.34333 0.34333 1.00000
  Ag4 Ag 0.00000 0.65667 0.65667 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.32088 0.32088 0.64176 1.00000
  Se3 Se 0.67912 0.67912 0.35824 1.00000
  Se4 Se 0.67912 0.32088 0.00000 1.00000
  Se5 Se 0.32088 0.67912 0.00000 1.00000
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