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K4CaF8

Alexandria ALEX

Alex-ID: agm097636615 · Space group: P1 (#1)

Basic Information

Formula
K4CaF8
Alex-ID
agm097636615
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.95
ų
Cell a
4.7128
Å
Cell b
7.9612
Å
Cell c
8.7139
Å
α angle
55.06
°
β angle
90.51
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4CaF8
K
4.00 · 30.8%
Ca
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-2.8103
eV/atom
Corrected total energy
-54.3090
eV
Raw total energy
-54.3090
eV

Electronic Structure

Indirect band gap
0.1039
eV
Direct band gap
0.1772
eV
DOS at Fermi level
6.8333
Total magnetisation
2.1554
μB

Additional Information

Prototype ID

AB4C8_1785_spg1

Decomposition

KF3 KCaF3 KF

Computed at

2025-06-15 09:15:15

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: agm097636615).

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 agm097636615
data_agm097636615
_cell_length_a     4.71280
_cell_length_b     7.96121
_cell_length_c     8.71393
_cell_angle_alpha  55.06141
_cell_angle_beta   90.50823
_cell_angle_gamma  89.29119
_cell_volume       267.94606
_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 0.10457 0.95896 0.81463 1.00000
  K2 K 0.61759 0.59026 0.82342 1.00000
  K3 K 0.12641 0.51171 0.54458 1.00000
  K4 K 0.12273 0.07664 0.35026 1.00000
  Ca1 Ca 0.61428 0.87670 0.15641 1.00000
  F1 F 0.38867 0.20252 0.00803 1.00000
  F2 F 0.11612 0.82382 0.19131 1.00000
  F3 F 0.11262 0.73255 0.68846 1.00000
  F4 F 0.41014 0.23694 0.50622 1.00000
  F5 F 0.61796 0.72599 0.45950 1.00000
  F6 F 0.83077 0.26022 0.48510 1.00000
  F7 F 0.82718 0.19695 0.01846 1.00000
  F8 F 0.61097 0.80673 0.95362 1.00000
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