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KAsF6

Alexandria ALEX

Alex-ID: agm078493402 · Space group: P2_1/m (#11)

Basic Information

Formula
KAsF6
Alex-ID
agm078493402
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
293.39
ų
Cell a
5.7935
Å
Cell b
7.5833
Å
Cell c
7.1698
Å
α angle
90.00
°
β angle
111.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsF6
K
2.00 · 12.5%
As
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.7591
eV/atom
Corrected total energy
-72.6964
eV
Raw total energy
-72.6964
eV

Electronic Structure

Indirect band gap
5.2078
eV
Direct band gap
5.2311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3176
μB

Additional Information

Prototype ID

ABC6_1560_spg11

Decomposition

KAsF6

Computed at

2025-01-09 11:15:07

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: agm078493402).

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 agm078493402
data_agm078493402
_cell_length_a     5.79352
_cell_length_b     7.58334
_cell_length_c     7.16980
_cell_angle_alpha  90.00000
_cell_angle_beta   111.34806
_cell_angle_gamma  90.00000
_cell_volume       293.38613
_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 0.69801 0.75000 0.38471 1.00000
  K2 K 0.30199 0.25000 0.61529 1.00000
  As1 As 0.35046 0.75000 0.72294 1.00000
  As2 As 0.64954 0.25000 0.27706 1.00000
  F1 F 0.86767 0.41562 0.28112 1.00000
  F2 F 0.43639 0.08465 0.28486 1.00000
  F3 F 0.43639 0.41535 0.28486 1.00000
  F4 F 0.86767 0.08438 0.28112 1.00000
  F5 F 0.56361 0.91535 0.71514 1.00000
  F6 F 0.13233 0.58438 0.71888 1.00000
  F7 F 0.13233 0.91562 0.71888 1.00000
  F8 F 0.56361 0.58465 0.71514 1.00000
  F9 F 0.77351 0.25000 0.54572 1.00000
  F10 F 0.52750 0.25000 0.01335 1.00000
  F11 F 0.47250 0.75000 0.98665 1.00000
  F12 F 0.22649 0.75000 0.45428 1.00000
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