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AgSe2Br

Alexandria ALEX

Alex-ID: agm005595412 · Space group: C222_1 (#20)

Basic Information

Formula
AgSe2Br
Alex-ID
agm005595412
Elements
3
Sites
8
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
289.16
ų
Cell a
5.2661
Å
Cell b
7.5851
Å
Cell c
7.5851
Å
α angle
107.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSe2Br
Ag
2.00 · 25.0%
Se
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.1223
eV/atom
Corrected total energy
-23.9890
eV
Raw total energy
-23.9890
eV

Electronic Structure

Indirect band gap
0.8617
eV
Direct band gap
1.1763
eV
DOS at Fermi level
-0.0955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_415_spg20

Decomposition

Se AgBr

Computed at

2023-07-13 11:31:17.174275

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: agm005595412).

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 agm005595412
data_agm005595412
_cell_length_a     5.26608
_cell_length_b     7.58508
_cell_length_c     7.58508
_cell_angle_alpha  107.37135
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       289.15726
_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 0.32142 0.32142 1.00000
  Ag2 Ag 0.50000 0.67858 0.67858 1.00000
  Se1 Se 0.32743 0.19758 0.03754 1.00000
  Se2 Se 0.17257 0.96246 0.80242 1.00000
  Se3 Se 0.82743 0.80242 0.96246 1.00000
  Se4 Se 0.67257 0.03754 0.19758 1.00000
  Br1 Br 0.75000 0.36073 0.63927 1.00000
  Br2 Br 0.25000 0.63927 0.36073 1.00000
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