Navigation

HEAS Data Platform · Materials Science Database

KH2AuBr8

Alexandria ALEX

Alex-ID: agm007543371 · Space group: P-1 (#2)

Basic Information

Formula
KH2AuBr8
Alex-ID
agm007543371
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
442.34
ų
Cell a
5.2900
Å
Cell b
10.4484
Å
Cell c
9.7207
Å
α angle
62.41
°
β angle
69.10
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH2AuBr8
K
1.00 · 8.3%
H
2.00 · 16.7%
Au
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-28.3684
eV
Raw total energy
-28.3684
eV

Electronic Structure

Indirect band gap
0.3678
eV
Direct band gap
0.3863
eV
DOS at Fermi level
0.8660
Total magnetisation
2.0701
μB

Additional Information

Prototype ID

ABC2D8_735_spg2

Decomposition

KAuBr4 HBr Br

Computed at

2024-04-22 03:49:38.730533

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: agm007543371).

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 agm007543371
data_agm007543371
_cell_length_a     5.28996
_cell_length_b     10.44838
_cell_length_c     9.72075
_cell_angle_alpha  62.40987
_cell_angle_beta   69.10479
_cell_angle_gamma  75.32301
_cell_volume       442.33568
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  H1 H 0.49291 0.63201 0.68827 1.00000
  H2 H 0.50709 0.36799 0.31173 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.26900 0.20554 0.89378 1.00000
  Br2 Br 0.74457 0.01521 0.26183 1.00000
  Br3 Br 0.83306 0.20750 0.36295 1.00000
  Br4 Br 0.73100 0.79446 0.10622 1.00000
  Br5 Br 0.25543 0.98479 0.73817 1.00000
  Br6 Br 0.16694 0.79250 0.63705 1.00000
  Br7 Br 0.31320 0.50309 0.25775 1.00000
  Br8 Br 0.68680 0.49691 0.74225 1.00000
Get direct link