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Ag5(Se2N)2

Alexandria ALEX

Alex-ID: agm005682823 · Space group: P-1 (#2)

Basic Information

Formula
Ag5(Se2N)2
Alex-ID
agm005682823
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.49
ų
Cell a
5.8802
Å
Cell b
7.4708
Å
Cell c
8.0334
Å
α angle
58.73
°
β angle
121.31
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(Se2N)2
Ag
5.00 · 45.5%
Se
4.00 · 36.4%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4866
eV/atom
Formation energy
0.3942
eV/atom
Corrected total energy
-39.7878
eV
Raw total energy
-39.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_989_spg2

Decomposition

AgSeN2 Ag2Se Se2N

Computed at

2023-06-22 08:57:55.252836

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: agm005682823).

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 agm005682823
data_agm005682823
_cell_length_a     5.88020
_cell_length_b     7.47078
_cell_length_c     8.03335
_cell_angle_alpha  58.73059
_cell_angle_beta   121.30518
_cell_angle_gamma  111.45366
_cell_volume       255.48529
_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 0.08720 0.38627 0.32178 1.00000
  Ag2 Ag 0.91280 0.61373 0.67822 1.00000
  Ag3 Ag 0.18620 0.84807 0.27784 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.81380 0.15193 0.72216 1.00000
  Se1 Se 0.59469 0.49058 0.34432 1.00000
  Se2 Se 0.96672 0.19260 0.07342 1.00000
  Se3 Se 0.40531 0.50942 0.65568 1.00000
  Se4 Se 0.03328 0.80740 0.92658 1.00000
  N1 N 0.72747 0.28906 0.37977 1.00000
  N2 N 0.27253 0.71094 0.62023 1.00000
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