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KLiAl2Si4(O5F)2

Alexandria ALEX

Alex-ID: agm005249169 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KLiAl2Si4(O5F)2
Alex-ID
agm005249169
Elements
6
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.24
ų
Cell a
5.3232
Å
Cell b
5.3232
Å
Cell c
11.1890
Å
α angle
84.68
°
β angle
84.68
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiAl2Si4(O5F)2
K
1.00 · 5.0%
Li
1.00 · 5.0%
Al
2.00 · 10.0%
Si
4.00 · 20.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
-2.9524
eV/atom
Corrected total energy
-143.6709
eV
Raw total energy
-136.6480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1279
eV
DOS at Fermi level
2.6274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E4F10_0_spg12

Decomposition

KAlSi3O8 Li3AlF6 LiAlSiO4 Al2Si(O2F)2 Si

Computed at

2023-05-08 05:20:24.715545

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: agm005249169).

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 agm005249169
data_agm005249169
_cell_length_a     5.32319
_cell_length_b     5.32319
_cell_length_c     11.18899
_cell_angle_alpha  84.67850
_cell_angle_beta   84.67850
_cell_angle_gamma  119.85204
_cell_volume       270.23599
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.17059 0.82941 0.50000 1.00000
  Al2 Al 0.82941 0.17059 0.50000 1.00000
  Si1 Si 0.41776 0.75685 0.74930 1.00000
  Si2 Si 0.58224 0.24315 0.25070 1.00000
  Si3 Si 0.24315 0.58224 0.25070 1.00000
  Si4 Si 0.75685 0.41776 0.74930 1.00000
  O1 O 0.54660 0.06573 0.80634 1.00000
  O2 O 0.45340 0.93427 0.19366 1.00000
  O3 O 0.93427 0.45340 0.19366 1.00000
  O4 O 0.06573 0.54660 0.80634 1.00000
  O5 O 0.46533 0.83161 0.59573 1.00000
  O6 O 0.53467 0.16839 0.40427 1.00000
  O7 O 0.16839 0.53467 0.40427 1.00000
  O8 O 0.83161 0.46533 0.59573 1.00000
  O9 O 0.58762 0.58762 0.79614 1.00000
  O10 O 0.41238 0.41238 0.20386 1.00000
  F1 F 0.11735 0.11735 0.58185 1.00000
  F2 F 0.88265 0.88265 0.41815 1.00000
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