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K2NaAuBr6

Alexandria ALEX

Alex-ID: agm005505318 · Space group: Fm-3m (#225)

Basic Information

Formula
K2NaAuBr6
Alex-ID
agm005505318
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
335.64
ų
Cell a
7.8007
Å
Cell b
7.8007
Å
Cell c
7.8007
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaAuBr6
K
2.00 · 20.0%
Na
1.00 · 10.0%
Au
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.9504
eV/atom
Corrected total energy
-26.3418
eV
Raw total energy
-26.3418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.8195
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KAuBr4 KBr NaBr

Computed at

2023-03-20 11:19:57.052313

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: agm005505318).

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 agm005505318
data_agm005505318
_cell_length_a     7.80066
_cell_length_b     7.80066
_cell_length_c     7.80066
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       335.64380
_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 0.75000 0.75000 0.75000 1.00000
  K2 K 0.25000 0.25000 0.25000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.24074 0.75926 0.24074 1.00000
  Br2 Br 0.75926 0.24074 0.24074 1.00000
  Br3 Br 0.75926 0.24074 0.75926 1.00000
  Br4 Br 0.24074 0.24074 0.75926 1.00000
  Br5 Br 0.75926 0.75926 0.24074 1.00000
  Br6 Br 0.24074 0.75926 0.75926 1.00000
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