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HEAS Data Platform · Materials Science Database

KAs2F7

Alexandria ALEX

Alex-ID: agm045754618 · Space group: P-1 (#2)

Basic Information

Formula
KAs2F7
Alex-ID
agm045754618
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.71
ų
Cell a
4.5657
Å
Cell b
6.3892
Å
Cell c
7.5589
Å
α angle
85.67
°
β angle
94.68
°
γ angle
86.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs2F7
K
1.00 · 10.0%
As
2.00 · 20.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-2.6216
eV/atom
Corrected total energy
-46.5607
eV
Raw total energy
-46.5606
eV

Electronic Structure

Indirect band gap
4.6242
eV
Direct band gap
4.7789
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_239_spg65

Decomposition

KAs2F7

Computed at

2025-02-24 00:13:28

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: agm045754618).

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 agm045754618
data_agm045754618
_cell_length_a     4.56575
_cell_length_b     6.38919
_cell_length_c     7.55892
_cell_angle_alpha  85.66721
_cell_angle_beta   94.68148
_cell_angle_gamma  86.77257
_cell_volume       218.70750
_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 0.56219 0.59518 0.23620 1.00000
  As2 As 0.43781 0.40482 0.76380 1.00000
  F1 F 0.16488 0.63240 0.20872 1.00000
  F2 F 0.83512 0.36760 0.79128 1.00000
  F3 F 0.55542 0.72735 0.99890 1.00000
  F4 F 0.44458 0.27265 0.00110 1.00000
  F5 F 0.38790 0.14930 0.69046 1.00000
  F6 F 0.61210 0.85070 0.30954 1.00000
  F7 F 0.50000 0.50000 0.50000 1.00000
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