Navigation

HEAS Data Platform · Materials Science Database

KAsF5

Alexandria ALEX

Alex-ID: agm005754103 · Space group: P-1 (#2)

Basic Information

Formula
KAsF5
Alex-ID
agm005754103
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.63
ų
Cell a
5.9166
Å
Cell b
5.4389
Å
Cell c
8.7189
Å
α angle
95.02
°
β angle
110.84
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsF5
K
2.00 · 14.3%
As
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-2.6476
eV/atom
Corrected total energy
-62.7754
eV
Raw total energy
-62.7754
eV

Electronic Structure

Indirect band gap
1.9148
eV
Direct band gap
2.0137
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_923_spg2

Decomposition

KAsF6 KAsF4

Computed at

2023-07-14 04:02:46.558719

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: agm005754103).

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 agm005754103
data_agm005754103
_cell_length_a     5.91657
_cell_length_b     5.43890
_cell_length_c     8.71885
_cell_angle_alpha  95.01831
_cell_angle_beta   110.84280
_cell_angle_gamma  106.59346
_cell_volume       245.62536
_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 0.73556 0.50066 0.23060 1.00000
  K2 K 0.26444 0.49934 0.76940 1.00000
  As1 As 0.00001 1.00000 0.00001 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  F1 F 0.83595 0.07386 0.14728 1.00000
  F2 F 0.22979 0.72854 0.47902 1.00000
  F3 F 0.33616 0.21558 0.52343 1.00000
  F4 F 0.37110 0.97565 0.27755 1.00000
  F5 F 0.77539 0.63232 0.94727 1.00000
  F6 F 0.22460 0.36768 0.05272 1.00000
  F7 F 0.62890 0.02435 0.72245 1.00000
  F8 F 0.66385 0.78442 0.47657 1.00000
  F9 F 0.77021 0.27146 0.52098 1.00000
  F10 F 0.16404 0.92614 0.85271 1.00000
Get direct link