Navigation

HEAS Data Platform · Materials Science Database

K8Au3Br4

Alexandria ALEX

Alex-ID: agm005698719 · Space group: C2/m (#12)

Basic Information

Formula
K8Au3Br4
Alex-ID
agm005698719
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
611.23
ų
Cell a
9.4665
Å
Cell b
9.5264
Å
Cell c
9.5264
Å
α angle
89.87
°
β angle
119.83
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Au3Br4
K
8.00 · 53.3%
Au
3.00 · 20.0%
Br
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.0142
eV/atom
Corrected total energy
-40.5543
eV
Raw total energy
-40.5543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
2.4846
Total magnetisation
0.6045
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

KAu K5Au3 KBr

Computed at

2023-06-29 18:29:18.825363

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: agm005698719).

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 agm005698719
data_agm005698719
_cell_length_a     9.46655
_cell_length_b     9.52643
_cell_length_c     9.52643
_cell_angle_alpha  89.86701
_cell_angle_beta   119.83296
_cell_angle_gamma  119.83294
_cell_volume       611.23250
_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 0.49314 0.24457 0.24457 1.00000
  K2 K 1.00000 0.75299 0.24701 1.00000
  K3 K 0.99705 0.24466 0.24466 1.00000
  K4 K 0.50000 0.75066 0.24934 1.00000
  K5 K 0.50000 0.24934 0.75066 1.00000
  K6 K 0.00295 0.75534 0.75534 1.00000
  K7 K 0.00000 0.24701 0.75299 1.00000
  K8 K 0.50686 0.75543 0.75543 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link