Navigation

HEAS Data Platform · Materials Science Database

Li2Ag3Br3Cl2

Alexandria ALEX

Alex-ID: agm004487641 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Ag3Br3Cl2
Alex-ID
agm004487641
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.03
ų
Cell a
4.1310
Å
Cell b
4.1310
Å
Cell c
14.4230
Å
α angle
98.23
°
β angle
98.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag3Br3Cl2
Li
2.00 · 20.0%
Ag
3.00 · 30.0%
Br
3.00 · 30.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.9840
eV/atom
Corrected total energy
-29.7473
eV
Raw total energy
-29.7473
eV

Electronic Structure

Indirect band gap
1.1469
eV
Direct band gap
2.4948
eV
DOS at Fermi level
-0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

AgBr LiCl

Computed at

2022-06-17 13:20:04.423756

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: agm004487641).

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 agm004487641
data_agm004487641
_cell_length_a     4.13100
_cell_length_b     4.13100
_cell_length_c     14.42304
_cell_angle_alpha  98.23353
_cell_angle_beta   98.23353
_cell_angle_gamma  90.00000
_cell_volume       241.03032
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.89920 0.89920 0.79839 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.10080 0.10080 0.20161 1.00000
  Br1 Br 0.60483 0.60483 0.20967 1.00000
  Br2 Br 0.39517 0.39517 0.79033 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.78969 0.78969 0.57938 1.00000
  Cl2 Cl 0.21031 0.21031 0.42062 1.00000
Get direct link