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Cs4KLiFe2F12

Alexandria ALEX

Alex-ID: agm005237086 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4KLiFe2F12
Alex-ID
agm005237086
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
377.67
ų
Cell a
11.1307
Å
Cell b
11.1307
Å
Cell c
11.1307
Å
α angle
33.67
°
β angle
33.67
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4KLiFe2F12
Cs
4.00 · 20.0%
K
1.00 · 5.0%
Li
1.00 · 5.0%
Fe
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0275
eV/atom
Corrected total energy
-100.9631
eV
Raw total energy
-95.4971
eV

Electronic Structure

Indirect band gap
4.0783
eV
Direct band gap
4.0939
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9941
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Cs4KLiFe2F12

Computed at

2023-05-08 04:26:02.429358

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: agm005237086).

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 agm005237086
data_agm005237086
_cell_length_a     11.13071
_cell_length_b     11.13071
_cell_length_c     11.13071
_cell_angle_alpha  33.67264
_cell_angle_beta   33.67264
_cell_angle_gamma  33.67264
_cell_volume       377.67137
_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 0.28502 0.28502 0.28502 1.00000
  Cs2 Cs 0.71498 0.71498 0.71498 1.00000
  Cs3 Cs 0.86672 0.86672 0.86672 1.00000
  Cs4 Cs 0.13328 0.13328 0.13328 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.41571 0.41571 0.41571 1.00000
  Fe2 Fe 0.58429 0.58429 0.58429 1.00000
  F1 F 0.76350 0.32829 0.76350 1.00000
  F2 F 0.67171 0.23650 0.23650 1.00000
  F3 F 0.32829 0.76350 0.76350 1.00000
  F4 F 0.76350 0.76350 0.32829 1.00000
  F5 F 0.23650 0.23650 0.67171 1.00000
  F6 F 0.23650 0.67171 0.23650 1.00000
  F7 F 0.40613 0.40613 0.82002 1.00000
  F8 F 0.59387 0.17998 0.59387 1.00000
  F9 F 0.59387 0.59387 0.17998 1.00000
  F10 F 0.17998 0.59387 0.59387 1.00000
  F11 F 0.82002 0.40613 0.40613 1.00000
  F12 F 0.40613 0.82002 0.40613 1.00000
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