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HAu2Br

Alexandria ALEX

Alex-ID: agm002839751 · Space group: I-42d (#122)

Basic Information

Formula
HAu2Br
Alex-ID
agm002839751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.41
ų
Cell a
5.4449
Å
Cell b
5.4449
Å
Cell c
6.2619
Å
α angle
64.23
°
β angle
64.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HAu2Br
H
2.00 · 25.0%
Au
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3298
eV/atom
Formation energy
0.1762
eV/atom
Corrected total energy
-21.5250
eV
Raw total energy
-21.5250
eV

Electronic Structure

Indirect band gap
0.6644
eV
Direct band gap
0.9787
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Au HBr

Computed at

2016-03-15 12:17:31

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: agm002839751).

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 agm002839751
data_agm002839751
_cell_length_a     5.44486
_cell_length_b     5.44486
_cell_length_c     6.26194
_cell_angle_alpha  64.23009
_cell_angle_beta   64.23009
_cell_angle_gamma  90.00000
_cell_volume       146.40890
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.47844 0.12500 0.25000 1.00000
  Au2 Au 0.27156 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.52156 0.75000 1.00000
  Au4 Au 0.87500 0.72844 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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