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Cs2KHoF6

Alexandria ALEX

Alex-ID: agm016931349 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2KHoF6
Alex-ID
agm016931349
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.80
ų
Cell a
6.7474
Å
Cell b
6.7474
Å
Cell c
6.8052
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KHoF6
Cs
2.00 · 20.0%
K
1.00 · 10.0%
Ho
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6379
eV/atom
Corrected total energy
-52.2962
eV
Raw total energy
-52.2962
eV

Electronic Structure

Indirect band gap
6.4811
eV
Direct band gap
6.5155
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2695
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs2KHoF6

Computed at

2024-10-26 17:30:37.464568

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: agm016931349).

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 agm016931349
data_agm016931349
_cell_length_a     6.74742
_cell_length_b     6.74742
_cell_length_c     6.80517
_cell_angle_alpha  59.96409
_cell_angle_beta   59.96409
_cell_angle_gamma  59.90208
_cell_volume       218.79709
_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
  Cs1 Cs 0.74879 0.74879 0.75547 1.00000
  Cs2 Cs 0.25121 0.25121 0.24453 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  F1 F 0.19816 0.74167 0.80633 1.00000
  F2 F 0.77497 0.77497 0.28092 1.00000
  F3 F 0.22503 0.22503 0.71908 1.00000
  F4 F 0.80184 0.25833 0.19367 1.00000
  F5 F 0.74167 0.19816 0.80633 1.00000
  F6 F 0.25833 0.80184 0.19367 1.00000
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