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LiY(AgI3)2

Alexandria ALEX

Alex-ID: agm004972089 · Space group: R-3 (#148)

Basic Information

Formula
LiY(AgI3)2
Alex-ID
agm004972089
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
365.88
ų
Cell a
7.7101
Å
Cell b
7.7100
Å
Cell c
8.3863
Å
α angle
90.00
°
β angle
117.36
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(AgI3)2
Li
1.00 · 10.0%
Y
1.00 · 10.0%
Ag
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.8511
eV/atom
Corrected total energy
-31.8908
eV
Raw total energy
-31.8908
eV

Electronic Structure

Indirect band gap
2.6230
eV
Direct band gap
2.8625
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

YI3 LiI AgI

Computed at

2022-07-26 22:14:05.213284

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: agm004972089).

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 agm004972089
data_agm004972089
_cell_length_a     7.71010
_cell_length_b     7.71000
_cell_length_c     8.38630
_cell_angle_alpha  90.00017
_cell_angle_beta   117.36254
_cell_angle_gamma  120.00634
_cell_volume       365.88037
_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 0.99651 0.99769 0.97985 1.00000
  Y1 Y 0.99635 0.49775 0.47993 1.00000
  Ag1 Ag 0.50981 0.75441 0.25005 1.00000
  Ag2 Ag 0.48472 0.24176 0.71279 1.00000
  I1 I 0.49792 0.88741 0.73099 1.00000
  I2 I 0.49503 0.10794 0.22903 1.00000
  I3 I 0.85714 0.74817 0.22907 1.00000
  I4 I 0.13525 0.38608 0.22913 1.00000
  I5 I 0.85742 0.60936 0.73085 1.00000
  I6 I 0.13542 0.24709 0.73084 1.00000
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