Navigation

HEAS Data Platform · Materials Science Database

LiAgF4

Alexandria ALEX

Alex-ID: agm003200728 · Space group: Cmmm (#65)

Basic Information

Formula
LiAgF4
Alex-ID
agm003200728
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
74.99
ų
Cell a
3.4602
Å
Cell b
4.6532
Å
Cell c
4.6606
Å
α angle
87.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAgF4
Li
1.00 · 16.7%
Ag
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.9360
eV/atom
Corrected total energy
-22.0636
eV
Raw total energy
-22.0636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
2.7026
Total magnetisation
0.7450
μB

Additional Information

Prototype ID

ABC4_14_spg65

Decomposition

LiAgF4

Computed at

2021-12-03 02:24:24.296168

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: agm003200728).

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 agm003200728
data_agm003200728
_cell_length_a     3.46019
_cell_length_b     4.65318
_cell_length_c     4.66059
_cell_angle_alpha  87.93014
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       74.99057
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.69020 0.30875 1.00000
  F2 F 0.50000 0.80119 0.80024 1.00000
  F3 F 0.50000 0.19881 0.19976 1.00000
  F4 F 0.00000 0.30980 0.69125 1.00000
Get direct link