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K2YF5

Alexandria ALEX

Alex-ID: agm077948299 · Space group: Cmcm (#63)

Basic Information

Formula
K2YF5
Alex-ID
agm077948299
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
289.28
ų
Cell a
6.6537
Å
Cell b
6.6537
Å
Cell c
7.3670
Å
α angle
89.93
°
β angle
90.07
°
γ angle
117.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2YF5
K
4.00 · 25.0%
Y
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-3.7638
eV/atom
Corrected total energy
-91.7606
eV
Raw total energy
-91.7606
eV

Electronic Structure

Indirect band gap
6.4738
eV
Direct band gap
6.5325
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2070
μB

Additional Information

Prototype ID

AB2C5_1250_spg15

Decomposition

K2YF5

Computed at

2025-01-09 09:22:03

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: agm077948299).

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 agm077948299
data_agm077948299
_cell_length_a     6.65374
_cell_length_b     6.65374
_cell_length_c     7.36699
_cell_angle_alpha  89.93386
_cell_angle_beta   90.06614
_cell_angle_gamma  117.50822
_cell_volume       289.27956
_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 0.84250 0.15657 0.00003 1.00000
  K2 K 0.15750 0.84343 0.99997 1.00000
  K3 K 0.15657 0.84250 0.49997 1.00000
  K4 K 0.84343 0.15750 0.50003 1.00000
  Y1 Y 0.57806 0.57806 0.75000 1.00000
  Y2 Y 0.42194 0.42194 0.25000 1.00000
  F1 F 0.42691 0.80947 0.75003 1.00000
  F2 F 0.57309 0.19053 0.24997 1.00000
  F3 F 0.80947 0.42691 0.74997 1.00000
  F4 F 0.19053 0.57309 0.25003 1.00000
  F5 F 0.32420 0.32420 0.55371 1.00000
  F6 F 0.67580 0.67580 0.44629 1.00000
  F7 F 0.32420 0.32420 0.94629 1.00000
  F8 F 0.67580 0.67580 0.05371 1.00000
  F9 F 0.09935 0.09935 0.25000 1.00000
  F10 F 0.90065 0.90065 0.75000 1.00000
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