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AgSBr

Alexandria ALEX

Alex-ID: agm073835142 · Space group: P1 (#1)

Basic Information

Formula
AgSBr
Alex-ID
agm073835142
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.63
ų
Cell a
4.4085
Å
Cell b
7.6518
Å
Cell c
7.8137
Å
α angle
99.15
°
β angle
87.43
°
γ angle
87.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSBr
Ag
3.00 · 33.3%
S
3.00 · 33.3%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.3993
eV/atom
Corrected total energy
-29.5486
eV
Raw total energy
-27.5582
eV

Electronic Structure

Indirect band gap
1.7267
eV
Direct band gap
1.7267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2716_spg44

Decomposition

AgS3Br AgBr

Computed at

2025-01-01 10:09:39

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: agm073835142).

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 agm073835142
data_agm073835142
_cell_length_a     4.40848
_cell_length_b     7.65183
_cell_length_c     7.81375
_cell_angle_alpha  99.15094
_cell_angle_beta   87.42706
_cell_angle_gamma  87.54896
_cell_volume       259.63045
_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 0.38949 0.61533 0.09731 1.00000
  Ag2 Ag 0.60972 0.88816 0.38459 1.00000
  Ag3 Ag 0.00393 0.41086 0.57265 1.00000
  S1 S 0.17820 0.89426 0.97618 1.00000
  S2 S 0.81742 0.04277 0.12988 1.00000
  S3 S 0.49781 0.08004 0.95127 1.00000
  Br1 Br 0.90719 0.47028 0.92493 1.00000
  Br2 Br 0.09209 0.05259 0.53915 1.00000
  Br3 Br 0.50415 0.54572 0.42403 1.00000
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