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K3AuF12

Alexandria ALEX

Alex-ID: agm005229320 · Space group: C2/m (#12)

Basic Information

Formula
K3AuF12
Alex-ID
agm005229320
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.55
ų
Cell a
8.5602
Å
Cell b
8.5602
Å
Cell c
6.0017
Å
α angle
72.80
°
β angle
72.80
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AuF12
K
3.00 · 18.8%
Au
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-1.6691
eV/atom
Corrected total energy
-50.3366
eV
Raw total energy
-50.3366
eV

Electronic Structure

Indirect band gap
0.8428
eV
Direct band gap
0.8441
eV
DOS at Fermi level
-0.4408
Total magnetisation
2.1903
μB

Additional Information

Prototype ID

AB3C12_46_spg12

Decomposition

KF3 KAuF6

Computed at

2023-05-07 03:14:58.478508

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: agm005229320).

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 agm005229320
data_agm005229320
_cell_length_a     8.56017
_cell_length_b     8.56017
_cell_length_c     6.00166
_cell_angle_alpha  72.80303
_cell_angle_beta   72.80303
_cell_angle_gamma  119.74657
_cell_volume       308.55273
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32808 0.22412 0.33456 1.00000
  F2 F 0.67192 0.77588 0.66544 1.00000
  F3 F 0.13326 0.54114 0.35867 1.00000
  F4 F 0.77588 0.67192 0.66544 1.00000
  F5 F 0.86674 0.45886 0.64133 1.00000
  F6 F 0.22412 0.32808 0.33456 1.00000
  F7 F 0.28574 0.10389 0.90480 1.00000
  F8 F 0.45886 0.86674 0.64133 1.00000
  F9 F 0.71426 0.89611 0.09520 1.00000
  F10 F 0.54114 0.13326 0.35867 1.00000
  F11 F 0.89611 0.71426 0.09520 1.00000
  F12 F 0.10389 0.28574 0.90480 1.00000
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