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KNaHoF5

Alexandria ALEX

Alex-ID: agm005067293 · Space group: C2/c (#15)

Basic Information

Formula
KNaHoF5
Alex-ID
agm005067293
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
302.18
ų
Cell a
6.4560
Å
Cell b
6.4560
Å
Cell c
8.2764
Å
α angle
101.01
°
β angle
101.01
°
γ angle
111.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaHoF5
K
2.00 · 12.5%
Na
2.00 · 12.5%
Ho
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-3.7370
eV/atom
Corrected total energy
-87.9973
eV
Raw total energy
-87.9973
eV

Electronic Structure

Indirect band gap
6.2133
eV
Direct band gap
6.2133
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3844
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

NaF KHoF4

Computed at

2022-07-12 20:00:28.918601

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: agm005067293).

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 agm005067293
data_agm005067293
_cell_length_a     6.45595
_cell_length_b     6.45595
_cell_length_c     8.27641
_cell_angle_alpha  101.00752
_cell_angle_beta   101.00752
_cell_angle_gamma  111.39692
_cell_volume       302.18240
_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 0.33899 0.66101 0.25000 1.00000
  K2 K 0.66101 0.33899 0.75000 1.00000
  Na1 Na 0.68080 0.31920 0.25000 1.00000
  Na2 Na 0.31920 0.68080 0.75000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  F1 F 0.07218 0.92782 0.25000 1.00000
  F2 F 0.92782 0.07218 0.75000 1.00000
  F3 F 0.91992 0.28808 0.10076 1.00000
  F4 F 0.08008 0.71192 0.89924 1.00000
  F5 F 0.71192 0.08008 0.39924 1.00000
  F6 F 0.28808 0.91992 0.60076 1.00000
  F7 F 0.74833 0.64473 0.43418 1.00000
  F8 F 0.25167 0.35527 0.56582 1.00000
  F9 F 0.35527 0.25167 0.06582 1.00000
  F10 F 0.64473 0.74833 0.93418 1.00000
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