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K3Li2Cl3F2

Alexandria ALEX

Alex-ID: agm004487709 · Space group: I4/mmm (#139)

Basic Information

Formula
K3Li2Cl3F2
Alex-ID
agm004487709
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.49
ų
Cell a
4.2382
Å
Cell b
4.2382
Å
Cell c
12.5816
Å
α angle
99.70
°
β angle
99.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Li2Cl3F2
K
3.00 · 30.0%
Li
2.00 · 20.0%
Cl
3.00 · 30.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-2.5079
eV/atom
Corrected total energy
-38.8162
eV
Raw total energy
-38.8162
eV

Electronic Structure

Indirect band gap
5.4578
eV
Direct band gap
5.4610
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_20_spg139

Decomposition

KCl LiF

Computed at

2022-06-17 13:25:33.722610

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: agm004487709).

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 agm004487709
data_agm004487709
_cell_length_a     4.23824
_cell_length_b     4.23824
_cell_length_c     12.58157
_cell_angle_alpha  99.69658
_cell_angle_beta   99.69658
_cell_angle_gamma  90.00000
_cell_volume       219.49421
_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 0.63798 0.63798 0.27596 1.00000
  K2 K 0.36202 0.36202 0.72404 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.76885 0.76885 0.53770 1.00000
  Li2 Li 0.23115 0.23115 0.46230 1.00000
  Cl1 Cl 0.87049 0.87049 0.74097 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.12951 0.12951 0.25903 1.00000
  F1 F 0.75000 0.25000 0.50000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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