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KAsF6

Alexandria ALEX

Alex-ID: agm005732012 · Space group: C2/m (#12)

Basic Information

Formula
KAsF6
Alex-ID
agm005732012
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.45
ų
Cell a
5.1468
Å
Cell b
5.5213
Å
Cell c
5.5243
Å
α angle
90.58
°
β angle
113.48
°
γ angle
113.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsF6
K
1.00 · 12.5%
As
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-2.7574
eV/atom
Corrected total energy
-36.3341
eV
Raw total energy
-36.3341
eV

Electronic Structure

Indirect band gap
5.0255
eV
Direct band gap
5.1130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_718_spg12

Decomposition

KAsF6

Computed at

2023-07-24 20:18:02.942724

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: agm005732012).

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 agm005732012
data_agm005732012
_cell_length_a     5.14684
_cell_length_b     5.52129
_cell_length_c     5.52433
_cell_angle_alpha  90.58091
_cell_angle_beta   113.47809
_cell_angle_gamma  113.42002
_cell_volume       129.45230
_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 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32894 0.26603 0.26572 1.00000
  F2 F 0.81910 0.21903 0.89858 1.00000
  F3 F 0.81908 0.89960 0.21883 1.00000
  F4 F 0.18090 0.78097 0.10142 1.00000
  F5 F 0.67106 0.73397 0.73428 1.00000
  F6 F 0.18092 0.10040 0.78117 1.00000
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