Navigation

HEAS Data Platform · Materials Science Database

K2Ca3HoF12

Alexandria ALEX

Alex-ID: agm004498409 · Space group: R-3m (#166)

Basic Information

Formula
K2Ca3HoF12
Alex-ID
agm004498409
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.64
ų
Cell a
8.3322
Å
Cell b
8.3322
Å
Cell c
8.3322
Å
α angle
57.51
°
β angle
57.51
°
γ angle
57.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ca3HoF12
K
2.00 · 11.1%
Ca
3.00 · 16.7%
Ho
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-3.7074
eV/atom
Corrected total energy
-96.5695
eV
Raw total energy
-96.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7883
Total magnetisation
1.2903
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

KHoF4 KF3 K2HoF5 CaF2

Computed at

2022-06-19 10:28:15.885370

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: agm004498409).

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 agm004498409
data_agm004498409
_cell_length_a     8.33216
_cell_length_b     8.33216
_cell_length_c     8.33216
_cell_angle_alpha  57.51315
_cell_angle_beta   57.51315
_cell_angle_gamma  57.51315
_cell_volume       385.63963
_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 0.58805 0.58805 0.58805 1.00000
  K2 K 0.41195 0.41195 0.41195 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34211 0.34211 0.90152 1.00000
  F2 F 0.93680 0.93680 0.31275 1.00000
  F3 F 0.31275 0.93680 0.93680 1.00000
  F4 F 0.90152 0.34211 0.34211 1.00000
  F5 F 0.93680 0.31275 0.93680 1.00000
  F6 F 0.34211 0.90152 0.34211 1.00000
  F7 F 0.65789 0.65789 0.09848 1.00000
  F8 F 0.06320 0.06320 0.68725 1.00000
  F9 F 0.68725 0.06320 0.06320 1.00000
  F10 F 0.09848 0.65789 0.65789 1.00000
  F11 F 0.06320 0.68725 0.06320 1.00000
  F12 F 0.65789 0.09848 0.65789 1.00000
Get direct link