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KPF5

Alexandria ALEX

Alex-ID: agm005754316 · Space group: P1 (#1)

Basic Information

Formula
KPF5
Alex-ID
agm005754316
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.95
ų
Cell a
9.4197
Å
Cell b
7.6646
Å
Cell c
9.3673
Å
α angle
113.62
°
β angle
148.03
°
γ angle
89.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPF5
K
2.00 · 14.3%
P
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-2.9697
eV/atom
Corrected total energy
-68.8058
eV
Raw total energy
-68.8058
eV

Electronic Structure

Indirect band gap
4.8603
eV
Direct band gap
4.9490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0321
μB

Additional Information

Prototype ID

ABC5_1009_spg1

Decomposition

KPF6 P KF

Computed at

2023-07-14 18:57:54.448612

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: agm005754316).

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 agm005754316
data_agm005754316
_cell_length_a     9.41970
_cell_length_b     7.66463
_cell_length_c     9.36727
_cell_angle_alpha  113.61567
_cell_angle_beta   148.03280
_cell_angle_gamma  89.39056
_cell_volume       240.95428
_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 0.72419 0.98126 0.40228 1.00000
  K2 K 0.26012 0.76828 0.45729 1.00000
  P1 P 0.16414 0.09393 0.17225 1.00000
  P2 P 0.75724 0.37578 0.21666 1.00000
  F1 F 0.01269 0.03453 0.18865 1.00000
  F2 F 0.74984 0.84089 0.68213 1.00000
  F3 F 0.23409 0.66525 0.68178 1.00000
  F4 F 0.07624 0.27747 0.13232 1.00000
  F5 F 0.89164 0.37623 0.49086 1.00000
  F6 F 0.69230 0.56947 0.25787 1.00000
  F7 F 0.25262 0.90949 0.21208 1.00000
  F8 F 0.29769 0.11340 0.79352 1.00000
  F9 F 0.57472 0.34672 0.66020 1.00000
  F10 F 0.31249 0.14730 0.15211 1.00000
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