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LiAgF4

Alexandria ALEX

Alex-ID: agm075849933 · Space group: P2/c (#13)

Basic Information

Formula
LiAgF4
Alex-ID
agm075849933
Elements
3
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
155.59
ų
Cell a
4.7282
Å
Cell b
5.5803
Å
Cell c
5.9376
Å
α angle
90.00
°
β angle
96.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAgF4
Li
2.00 · 16.7%
Ag
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.9826
eV/atom
Corrected total energy
-44.6852
eV
Raw total energy
-44.6852
eV

Electronic Structure

Indirect band gap
1.0172
eV
Direct band gap
1.0844
eV
DOS at Fermi level
-0.0407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_96_spg11

Decomposition

LiAgF4

Computed at

2025-01-09 17:09:19

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: agm075849933).

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 agm075849933
data_agm075849933
_cell_length_a     4.72816
_cell_length_b     5.58031
_cell_length_c     5.93759
_cell_angle_alpha  90.00000
_cell_angle_beta   96.69405
_cell_angle_gamma  90.00000
_cell_volume       155.59288
_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
  Li1 Li 0.00000 0.84264 0.25000 1.00000
  Li2 Li 0.00000 0.15736 0.75000 1.00000
  Ag1 Ag 0.50000 0.66677 0.75000 1.00000
  Ag2 Ag 0.50000 0.33323 0.25000 1.00000
  F1 F 0.23511 0.90778 0.59986 1.00000
  F2 F 0.76489 0.09222 0.40014 1.00000
  F3 F 0.76489 0.90778 0.90014 1.00000
  F4 F 0.23511 0.09222 0.09986 1.00000
  F5 F 0.24787 0.58864 0.11614 1.00000
  F6 F 0.75213 0.41136 0.88386 1.00000
  F7 F 0.75213 0.58864 0.38386 1.00000
  F8 F 0.24787 0.41136 0.61614 1.00000
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