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AgHBr

Alexandria ALEX

Alex-ID: agm005603450 · Space group: Immm (#71)

Basic Information

Formula
AgHBr
Alex-ID
agm005603450
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.00
ų
Cell a
4.3795
Å
Cell b
7.9703
Å
Cell c
4.4138
Å
α angle
74.10
°
β angle
90.00
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHBr
Ag
2.00 · 33.3%
H
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.2480
eV/atom
Corrected total energy
-17.0156
eV
Raw total energy
-17.0156
eV

Electronic Structure

Indirect band gap
2.0052
eV
Direct band gap
2.0853
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8304_spg71

Decomposition

AgHBr

Computed at

2023-06-17 14:21:28.295458

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: agm005603450).

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 agm005603450
data_agm005603450
_cell_length_a     4.37952
_cell_length_b     7.97030
_cell_length_c     4.41383
_cell_angle_alpha  74.09529
_cell_angle_beta   90.00002
_cell_angle_gamma  105.94620
_cell_volume       141.99689
_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 0.74843 0.49686 0.75267 1.00000
  Ag2 Ag 0.25157 0.50314 0.24733 1.00000
  H1 H 0.00026 0.00051 0.08487 1.00000
  H2 H 0.99974 0.99949 0.91513 1.00000
  Br1 Br 0.36557 0.73113 0.63449 1.00000
  Br2 Br 0.63443 0.26887 0.36551 1.00000
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