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K2Au(BrCl)2

Alexandria ALEX

Alex-ID: agm004545679 · Space group: Fmmm (#69)

Basic Information

Formula
K2Au(BrCl)2
Alex-ID
agm004545679
Elements
4
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
232.98
ų
Cell a
6.5636
Å
Cell b
6.5714
Å
Cell c
6.9433
Å
α angle
66.21
°
β angle
66.25
°
γ angle
98.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Au(BrCl)2
K
2.00 · 28.6%
Au
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.3219
eV/atom
Corrected total energy
-20.5884
eV
Raw total energy
-20.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.5889
Total magnetisation
0.0107
μB

Additional Information

Prototype ID

AB2C2D2_207_spg69

Decomposition

KAuBr3 KAuCl3 KCl

Computed at

2022-06-22 02:13:36.802195

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: agm004545679).

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 agm004545679
data_agm004545679
_cell_length_a     6.56357
_cell_length_b     6.57143
_cell_length_c     6.94328
_cell_angle_alpha  66.20904
_cell_angle_beta   66.24817
_cell_angle_gamma  98.49717
_cell_volume       232.97573
_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 0.24973 0.74967 0.50058 1.00000
  K2 K 0.75027 0.25033 0.49942 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.73754 0.26206 0.99998 1.00000
  Br2 Br 0.26246 0.73794 0.00002 1.00000
  Cl1 Cl 0.22448 0.22444 0.55082 1.00000
  Cl2 Cl 0.77552 0.77556 0.44918 1.00000
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