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KAsS6(O3F)6

Alexandria ALEX

Alex-ID: agm010837397 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KAsS6(O3F)6
Alex-ID
agm010837397
Elements
5
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.66
ų
Cell a
8.0152
Å
Cell b
8.0152
Å
Cell c
8.0152
Å
α angle
99.38
°
β angle
99.38
°
γ angle
99.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsS6(O3F)6
K
1.00 · 3.1%
As
1.00 · 3.1%
S
6.00 · 18.8%
O
18.00 · 56.3%
F
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0069
eV/atom
Corrected total energy
-192.5074
eV
Raw total energy
-175.8854
eV

Electronic Structure

Indirect band gap
2.6406
eV
Direct band gap
2.6617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D6E18_3_spg148

Decomposition

KAsS6(O3F)6

Computed at

2025-02-05 23:55:47

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: agm010837397).

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 agm010837397
data_agm010837397
_cell_length_a     8.01521
_cell_length_b     8.01521
_cell_length_c     8.01521
_cell_angle_alpha  99.37966
_cell_angle_beta   99.37966
_cell_angle_gamma  99.37966
_cell_volume       491.65553
_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 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  S1 S 0.15399 0.53874 0.26410 1.00000
  S2 S 0.46126 0.73590 0.84601 1.00000
  S3 S 0.53874 0.26410 0.15399 1.00000
  S4 S 0.73590 0.84601 0.46126 1.00000
  S5 S 0.84601 0.46126 0.73590 1.00000
  S6 S 0.26410 0.15399 0.53874 1.00000
  O1 O 0.56063 0.31919 0.35489 1.00000
  O2 O 0.68081 0.64511 0.43937 1.00000
  O3 O 0.64726 0.14241 0.12709 1.00000
  O4 O 0.06757 0.36347 0.23431 1.00000
  O5 O 0.36347 0.23431 0.06757 1.00000
  O6 O 0.31919 0.35489 0.56063 1.00000
  O7 O 0.93243 0.63653 0.76569 1.00000
  O8 O 0.35274 0.85759 0.87291 1.00000
  O9 O 0.43937 0.68081 0.64511 1.00000
  O10 O 0.12709 0.64726 0.14241 1.00000
  O11 O 0.14241 0.12709 0.64726 1.00000
  O12 O 0.35489 0.56063 0.31919 1.00000
  O13 O 0.23431 0.06757 0.36347 1.00000
  O14 O 0.76569 0.93243 0.63653 1.00000
  O15 O 0.85759 0.87291 0.35274 1.00000
  O16 O 0.63653 0.76569 0.93243 1.00000
  O17 O 0.87291 0.35274 0.85759 1.00000
  O18 O 0.64511 0.43937 0.68081 1.00000
  F1 F 0.89046 0.36940 0.56254 1.00000
  F2 F 0.43746 0.10954 0.63060 1.00000
  F3 F 0.63060 0.43746 0.10954 1.00000
  F4 F 0.56254 0.89046 0.36940 1.00000
  F5 F 0.10954 0.63060 0.43746 1.00000
  F6 F 0.36940 0.56254 0.89046 1.00000
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