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HEAS Data Platform · Materials Science Database

K5Y2F12

Alexandria ALEX

Alex-ID: agm005670024 · Space group: C2/m (#12)

Basic Information

Formula
K5Y2F12
Alex-ID
agm005670024
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.77
ų
Cell a
6.6862
Å
Cell b
7.7629
Å
Cell c
7.7629
Å
α angle
62.11
°
β angle
84.35
°
γ angle
84.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Y2F12
K
5.00 · 26.3%
Y
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-3.4575
eV/atom
Corrected total energy
-101.1755
eV
Raw total energy
-101.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
14.0440
Total magnetisation
1.1741
μB

Additional Information

Prototype ID

A2B5C12_124_spg12

Decomposition

KF3 K3YF6 K2YF5

Computed at

2023-06-23 06:22:39.337386

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: agm005670024).

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 agm005670024
data_agm005670024
_cell_length_a     6.68624
_cell_length_b     7.76286
_cell_length_c     7.76286
_cell_angle_alpha  62.11209
_cell_angle_beta   84.34634
_cell_angle_gamma  84.34635
_cell_volume       353.76900
_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 0.04905 0.24195 0.24195 1.00000
  K2 K 0.54212 0.35004 0.35004 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.45788 0.64996 0.64996 1.00000
  K5 K 0.95095 0.75805 0.75805 1.00000
  Y1 Y 1.00000 0.74619 0.25381 1.00000
  Y2 Y 0.00000 0.25381 0.74619 1.00000
  F1 F 0.86537 0.07281 0.07281 1.00000
  F2 F 0.22724 0.17448 0.55828 1.00000
  F3 F 0.22724 0.55828 0.17448 1.00000
  F4 F 0.76510 0.09374 0.69817 1.00000
  F5 F 0.76510 0.69817 0.09374 1.00000
  F6 F 0.86370 0.44021 0.44021 1.00000
  F7 F 0.13630 0.55979 0.55979 1.00000
  F8 F 0.23490 0.90626 0.30183 1.00000
  F9 F 0.23490 0.30183 0.90626 1.00000
  F10 F 0.77276 0.82552 0.44172 1.00000
  F11 F 0.77276 0.44172 0.82552 1.00000
  F12 F 0.13463 0.92719 0.92719 1.00000
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