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K2Li3ZrF12

Alexandria ALEX

Alex-ID: agm004497809 · Space group: R-3m (#166)

Basic Information

Formula
K2Li3ZrF12
Alex-ID
agm004497809
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.49
ų
Cell a
7.4357
Å
Cell b
7.4357
Å
Cell c
7.4357
Å
α angle
57.72
°
β angle
57.72
°
γ angle
57.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Li3ZrF12
K
2.00 · 11.1%
Li
3.00 · 16.7%
Zr
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-2.8492
eV/atom
Corrected total energy
-84.8265
eV
Raw total energy
-84.8265
eV

Electronic Structure

Indirect band gap
0.1358
eV
Direct band gap
0.1418
eV
DOS at Fermi level
9.2439
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Li4ZrF8 K2ZrF6 KF3

Computed at

2022-06-20 05:04:24.245635

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: agm004497809).

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 agm004497809
data_agm004497809
_cell_length_a     7.43569
_cell_length_b     7.43569
_cell_length_c     7.43569
_cell_angle_alpha  57.72145
_cell_angle_beta   57.72145
_cell_angle_gamma  57.72145
_cell_volume       275.48586
_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 0.60557 0.60557 0.60557 1.00000
  K2 K 0.39443 0.39443 0.39443 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34172 0.34172 0.86840 1.00000
  F2 F 0.92316 0.92316 0.33495 1.00000
  F3 F 0.33495 0.92316 0.92316 1.00000
  F4 F 0.86840 0.34172 0.34172 1.00000
  F5 F 0.92316 0.33495 0.92316 1.00000
  F6 F 0.34172 0.86840 0.34172 1.00000
  F7 F 0.65828 0.65828 0.13160 1.00000
  F8 F 0.07684 0.07684 0.66505 1.00000
  F9 F 0.66505 0.07684 0.07684 1.00000
  F10 F 0.13160 0.65828 0.65828 1.00000
  F11 F 0.07684 0.66505 0.07684 1.00000
  F12 F 0.65828 0.13160 0.65828 1.00000
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