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K5F3

Alexandria ALEX

Alex-ID: agm101017773 · Space group: P1 (#1)

Basic Information

Formula
K5F3
Alex-ID
agm101017773
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
581.58
ų
Cell a
7.1316
Å
Cell b
7.1591
Å
Cell c
13.3110
Å
α angle
104.83
°
β angle
83.68
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5F3
K
10.00 · 62.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-2.1105
eV/atom
Corrected total energy
-53.3134
eV
Raw total energy
-53.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1390
eV
DOS at Fermi level
2.4628
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B5_1886_spg1

Decomposition

KF K

Computed at

2025-04-06 19:39:14

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: agm101017773).

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 agm101017773
data_agm101017773
_cell_length_a     7.13164
_cell_length_b     7.15914
_cell_length_c     13.31097
_cell_angle_alpha  104.82823
_cell_angle_beta   83.67644
_cell_angle_gamma  117.71351
_cell_volume       581.58091
_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 0.41365 0.49015 0.03803 1.00000
  K2 K 0.37445 0.22635 0.49315 1.00000
  K3 K 0.65417 0.03917 0.97804 1.00000
  K4 K 0.08584 0.59434 0.49169 1.00000
  K5 K 0.67799 0.69098 0.28219 1.00000
  K6 K 0.75945 0.22928 0.24853 1.00000
  K7 K 0.00173 0.73606 0.04630 1.00000
  K8 K 0.21606 0.82439 0.76337 1.00000
  K9 K 0.21799 0.34222 0.76001 1.00000
  K10 K 0.72234 0.82916 0.58704 1.00000
  F1 F 0.32568 0.56288 0.61803 1.00000
  F2 F 0.69770 0.40364 0.11340 1.00000
  F3 F 0.71984 0.51321 0.42116 1.00000
  F4 F 0.29550 0.68294 0.91947 1.00000
  F5 F 0.71028 0.86931 0.12053 1.00000
  F6 F 0.12732 0.96592 0.61905 1.00000
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