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K8Au3I4Br

Alexandria ALEX

Alex-ID: agm004715420 · Space group: R-3m (#166)

Basic Information

Formula
K8Au3I4Br
Alex-ID
agm004715420
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
678.73
ų
Cell a
9.8550
Å
Cell b
9.8728
Å
Cell c
9.8561
Å
α angle
119.94
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Au3I4Br
K
8.00 · 50.0%
Au
3.00 · 18.8%
I
4.00 · 25.0%
Br
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-1.0478
eV/atom
Corrected total energy
-43.2882
eV
Raw total energy
-43.2882
eV

Electronic Structure

Indirect band gap
2.9105
eV
Direct band gap
2.9105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

KAu KI KBr

Computed at

2023-02-04 13:44:02.342677

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: agm004715420).

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 agm004715420
data_agm004715420
_cell_length_a     9.85496
_cell_length_b     9.87279
_cell_length_c     9.85614
_cell_angle_alpha  119.94097
_cell_angle_beta   119.99603
_cell_angle_gamma  90.00000
_cell_volume       678.73346
_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 0.24439 0.73813 0.99377 1.00000
  K2 K 0.24450 0.73828 0.48901 1.00000
  K3 K 0.25303 0.25915 0.50605 1.00000
  K4 K 0.74937 0.73813 0.99377 1.00000
  K5 K 0.25063 0.26187 0.00623 1.00000
  K6 K 0.74697 0.74085 0.49395 1.00000
  K7 K 0.75550 0.26172 0.51099 1.00000
  K8 K 0.75561 0.26187 0.00623 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
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