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K4Sr8F

Alexandria ALEX

Alex-ID: agm098158323 · Space group: Pm (#6)

Basic Information

Formula
K4Sr8F
Alex-ID
agm098158323
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
716.86
ų
Cell a
4.2908
Å
Cell b
13.4663
Å
Cell c
13.0872
Å
α angle
71.44
°
β angle
89.88
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sr8F
K
4.00 · 30.8%
Sr
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-24.1211
eV
Raw total energy
-24.1211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4999
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_1778_spg6

Decomposition

K SrF2 Sr

Computed at

2025-06-15 10:28:04

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: agm098158323).

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 agm098158323
data_agm098158323
_cell_length_a     4.29082
_cell_length_b     13.46626
_cell_length_c     13.08716
_cell_angle_alpha  71.43855
_cell_angle_beta   89.87861
_cell_angle_gamma  89.94755
_cell_volume       716.85675
_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 0.11710 0.04755 0.79221 1.00000
  K2 K 0.11655 0.55290 0.95938 1.00000
  K3 K 0.11264 0.54437 0.62600 1.00000
  K4 K 0.11123 0.04727 0.45489 1.00000
  Sr1 Sr 0.11720 0.04206 0.12144 1.00000
  Sr2 Sr 0.11565 0.54823 0.28676 1.00000
  Sr3 Sr 0.61223 0.79690 0.70423 1.00000
  Sr4 Sr 0.61299 0.30620 0.53175 1.00000
  Sr5 Sr 0.61441 0.79181 0.37467 1.00000
  Sr6 Sr 0.61599 0.29666 0.20587 1.00000
  Sr7 Sr 0.61792 0.29205 0.88180 1.00000
  Sr8 Sr 0.61828 0.82049 0.03919 1.00000
  F1 F 0.11782 0.91351 0.02179 1.00000
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