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AgHBr3

Alexandria ALEX

Alex-ID: agm005779485 · Space group: P-1 (#2)

Basic Information

Formula
AgHBr3
Alex-ID
agm005779485
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.93
ų
Cell a
4.6161
Å
Cell b
4.8459
Å
Cell c
16.7372
Å
α angle
112.05
°
β angle
97.60
°
γ angle
87.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHBr3
Ag
2.00 · 20.0%
H
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-24.3833
eV
Raw total energy
-24.3833
eV

Electronic Structure

Indirect band gap
0.2397
eV
Direct band gap
0.3463
eV
DOS at Fermi level
1.3797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8037_spg2

Decomposition

HBr Br AgBr

Computed at

2023-07-07 17:11:21.395897

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: agm005779485).

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 agm005779485
data_agm005779485
_cell_length_a     4.61606
_cell_length_b     4.84591
_cell_length_c     16.73720
_cell_angle_alpha  112.05186
_cell_angle_beta   97.60077
_cell_angle_gamma  87.76553
_cell_volume       343.93369
_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 0.26701 0.48523 0.57511 1.00000
  Ag2 Ag 0.77670 0.09144 0.57892 1.00000
  H1 H 0.24539 0.61825 0.88785 1.00000
  H2 H 0.79866 0.96070 0.26599 1.00000
  Br1 Br 0.07429 0.56455 0.09768 1.00000
  Br2 Br 0.43024 0.36994 0.85048 1.00000
  Br3 Br 0.61385 0.20863 0.30377 1.00000
  Br4 Br 0.96995 0.01687 0.05654 1.00000
  Br5 Br 0.23726 0.87566 0.48253 1.00000
  Br6 Br 0.80651 0.70096 0.67153 1.00000
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