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Cs2LiAgI4

Alexandria ALEX

Alex-ID: agm078777614 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2LiAgI4
Alex-ID
agm078777614
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
725.63
ų
Cell a
16.0999
Å
Cell b
14.3497
Å
Cell c
8.6256
Å
α angle
85.11
°
β angle
62.63
°
γ angle
32.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiAgI4
Cs
4.00 · 25.0%
Li
2.00 · 12.5%
Ag
2.00 · 12.5%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.1447
eV/atom
Corrected total energy
-43.6727
eV
Raw total energy
-43.6727
eV

Electronic Structure

Indirect band gap
2.9763
eV
Direct band gap
2.9890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs2AgI3 LiI

Computed at

2025-01-09 17:16:29

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: agm078777614).

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 agm078777614
data_agm078777614
_cell_length_a     16.09995
_cell_length_b     14.34972
_cell_length_c     8.62560
_cell_angle_alpha  85.10883
_cell_angle_beta   62.62847
_cell_angle_gamma  32.26270
_cell_volume       725.63491
_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
  Cs1 Cs 0.18018 0.18018 0.81982 1.00000
  Cs2 Cs 0.81982 0.81982 0.18018 1.00000
  Cs3 Cs 0.06982 0.06982 0.43018 1.00000
  Cs4 Cs 0.43018 0.43018 0.06982 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.75000 0.75000 0.75000 1.00000
  I1 I 0.85166 0.53564 0.43718 1.00000
  I2 I 0.53564 0.85166 0.17552 1.00000
  I3 I 0.17552 0.43718 0.53564 1.00000
  I4 I 0.43718 0.17552 0.85166 1.00000
  I5 I 0.39834 0.71436 0.81282 1.00000
  I6 I 0.71436 0.39834 0.07448 1.00000
  I7 I 0.07448 0.81282 0.71436 1.00000
  I8 I 0.81282 0.07448 0.39834 1.00000
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