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Ag4Se2Br5

Alexandria ALEX

Alex-ID: agm005681485 · Space group: P-1 (#2)

Basic Information

Formula
Ag4Se2Br5
Alex-ID
agm005681485
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.04
ų
Cell a
4.1734
Å
Cell b
9.1165
Å
Cell c
8.9695
Å
α angle
101.78
°
β angle
103.65
°
γ angle
94.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Se2Br5
Ag
4.00 · 36.4%
Se
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.1950
eV/atom
Corrected total energy
-28.8956
eV
Raw total energy
-28.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_5_spg12

Decomposition

SeBr Se AgBr

Computed at

2023-06-22 14:17:44.808109

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: agm005681485).

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 agm005681485
data_agm005681485
_cell_length_a     4.17344
_cell_length_b     9.11655
_cell_length_c     8.96950
_cell_angle_alpha  101.77969
_cell_angle_beta   103.64521
_cell_angle_gamma  94.14652
_cell_volume       322.03565
_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 0.65084 0.63801 0.38073 1.00000
  Ag2 Ag 0.01284 0.79096 0.01200 1.00000
  Ag3 Ag 0.34916 0.36199 0.61927 1.00000
  Ag4 Ag 0.98716 0.20904 0.98800 1.00000
  Se1 Se 0.54235 0.62076 0.07357 1.00000
  Se2 Se 0.45765 0.37924 0.92643 1.00000
  Br1 Br 0.12990 0.83653 0.36857 1.00000
  Br2 Br 0.87010 0.16347 0.63143 1.00000
  Br3 Br 0.23220 0.37868 0.31539 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.76780 0.62132 0.68461 1.00000
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