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K2LiAgF5

Alexandria ALEX

Alex-ID: agm005152079 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2LiAgF5
Alex-ID
agm005152079
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
295.47
ų
Cell a
3.3982
Å
Cell b
7.4122
Å
Cell c
12.0514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiAgF5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Ag
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.4565
eV/atom
Corrected total energy
-72.3619
eV
Raw total energy
-72.3619
eV

Electronic Structure

Indirect band gap
0.3766
eV
Direct band gap
0.5781
eV
DOS at Fermi level
0.5475
Total magnetisation
2.0092
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

KAgF3 KF LiF

Computed at

2023-01-09 12:48:44.677393

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: agm005152079).

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 agm005152079
data_agm005152079
_cell_length_a     3.39824
_cell_length_b     7.41215
_cell_length_c     12.05139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.25198
_cell_volume       295.47015
_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 0.84715 0.69430 0.79413 1.00000
  K2 K 0.09288 0.18576 0.65968 1.00000
  K3 K 0.15285 0.30570 0.29413 1.00000
  K4 K 0.90712 0.81424 0.15968 1.00000
  Li1 Li 0.79295 0.58590 0.54973 1.00000
  Li2 Li 0.20705 0.41410 0.04973 1.00000
  Ag1 Ag 0.54172 0.08344 0.94513 1.00000
  Ag2 Ag 0.45828 0.91656 0.44513 1.00000
  F1 F 0.39824 0.79648 0.98311 1.00000
  F2 F 0.68381 0.36762 0.90721 1.00000
  F3 F 0.49603 0.99206 0.77610 1.00000
  F4 F 0.26702 0.53403 0.63815 1.00000
  F5 F 0.92479 0.84959 0.57074 1.00000
  F6 F 0.60176 0.20352 0.48311 1.00000
  F7 F 0.31619 0.63238 0.40721 1.00000
  F8 F 0.50397 0.00794 0.27610 1.00000
  F9 F 0.73298 0.46597 0.13815 1.00000
  F10 F 0.07521 0.15041 0.07074 1.00000
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