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K4AuBr3

Alexandria ALEX

Alex-ID: agm006010028 · Space group: Cmmm (#65)

Basic Information

Formula
K4AuBr3
Alex-ID
agm006010028
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.54
ų
Cell a
4.7310
Å
Cell b
8.2451
Å
Cell c
8.2451
Å
α angle
109.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4AuBr3
K
4.00 · 50.0%
Au
1.00 · 12.5%
Br
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.3704
eV/atom
Corrected total energy
-23.6680
eV
Raw total energy
-23.6680
eV

Electronic Structure

Indirect band gap
3.3799
eV
Direct band gap
3.3880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

KAu KBr

Computed at

2023-09-27 12:02:15.089856

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: agm006010028).

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 agm006010028
data_agm006010028
_cell_length_a     4.73096
_cell_length_b     8.24507
_cell_length_c     8.24507
_cell_angle_alpha  109.30184
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.53864
_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 0.25459 0.25459 1.00000
  K2 K 0.50000 0.74820 0.25180 1.00000
  K3 K 0.00000 0.74541 0.74541 1.00000
  K4 K 0.50000 0.25180 0.74820 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
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