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K2NaLiF5

Alexandria ALEX

Alex-ID: agm005152135 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NaLiF5
Alex-ID
agm005152135
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
274.80
ų
Cell a
3.6089
Å
Cell b
7.2860
Å
Cell c
10.7871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaLiF5
K
4.00 · 22.2%
Na
2.00 · 11.1%
Li
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-2.7083
eV/atom
Corrected total energy
-73.8296
eV
Raw total energy
-73.8296
eV

Electronic Structure

Indirect band gap
0.0642
eV
Direct band gap
0.1214
eV
DOS at Fermi level
10.2215
Total magnetisation
2.1439
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

KF3 KF NaF LiF

Computed at

2023-01-09 12:43:20.646803

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: agm005152135).

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 agm005152135
data_agm005152135
_cell_length_a     3.60888
_cell_length_b     7.28601
_cell_length_c     10.78711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.33898
_cell_volume       274.80426
_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 0.87898 0.75795 0.79674 1.00000
  K2 K 0.12747 0.25494 0.67670 1.00000
  K3 K 0.12102 0.24205 0.29674 1.00000
  K4 K 0.87253 0.74506 0.17670 1.00000
  Na1 Na 0.80468 0.60936 0.50503 1.00000
  Na2 Na 0.19532 0.39064 0.00503 1.00000
  Li1 Li 0.50572 0.01145 0.99360 1.00000
  Li2 Li 0.49428 0.98855 0.49360 1.00000
  F1 F 0.36620 0.73240 0.98730 1.00000
  F2 F 0.68082 0.36164 0.85890 1.00000
  F3 F 0.52954 0.05909 0.81653 1.00000
  F4 F 0.30663 0.61326 0.64170 1.00000
  F5 F 0.96686 0.93372 0.54748 1.00000
  F6 F 0.63380 0.26760 0.48730 1.00000
  F7 F 0.31918 0.63836 0.35890 1.00000
  F8 F 0.47046 0.94091 0.31653 1.00000
  F9 F 0.69337 0.38674 0.14170 1.00000
  F10 F 0.03314 0.06628 0.04748 1.00000
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