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K7Au3F2

Alexandria ALEX

Alex-ID: agm005599298 · Space group: Cmmm (#65)

Basic Information

Formula
K7Au3F2
Alex-ID
agm005599298
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.51
ų
Cell a
5.4086
Å
Cell b
5.1667
Å
Cell c
13.3566
Å
α angle
90.00
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Au3F2
K
7.00 · 58.3%
Au
3.00 · 25.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.0957
eV/atom
Corrected total energy
-33.5373
eV
Raw total energy
-33.5373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0756
eV
DOS at Fermi level
4.9190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_120_spg65

Decomposition

K5Au3 KF

Computed at

2023-06-13 07:48:55.950139

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: agm005599298).

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 agm005599298
data_agm005599298
_cell_length_a     5.40859
_cell_length_b     5.16671
_cell_length_c     13.35658
_cell_angle_alpha  90.00000
_cell_angle_beta   101.68143
_cell_angle_gamma  90.00000
_cell_volume       365.51426
_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 0.60182 0.00000 0.20364 1.00000
  K2 K 0.20615 0.00000 0.41231 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.39818 0.00000 0.79636 1.00000
  K5 K 0.89477 0.50000 0.78953 1.00000
  K6 K 0.10523 0.50000 0.21047 1.00000
  K7 K 0.79385 0.00000 0.58769 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.30123 0.50000 0.60246 1.00000
  Au3 Au 0.69877 0.50000 0.39754 1.00000
  F1 F 0.10248 0.00000 0.20497 1.00000
  F2 F 0.89752 0.00000 0.79503 1.00000
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