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Li(Ag2Br3)2

Alexandria ALEX

Alex-ID: agm006106961 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Li(Ag2Br3)2
Alex-ID
agm006106961
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
636.68
ų
Cell a
8.0650
Å
Cell b
7.7396
Å
Cell c
12.6554
Å
α angle
76.32
°
β angle
71.42
°
γ angle
58.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ag2Br3)2
Li
2.00 · 9.1%
Ag
8.00 · 36.4%
Br
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-57.5079
eV
Raw total energy
-57.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_63_spg9

Decomposition

AgBr Br LiBr

Computed at

2023-10-06 15:34:45

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: agm006106961).

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 agm006106961
data_agm006106961
_cell_length_a     8.06500
_cell_length_b     7.73955
_cell_length_c     12.65539
_cell_angle_alpha  76.32154
_cell_angle_beta   71.41937
_cell_angle_gamma  58.59897
_cell_volume       636.67679
_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 0.70360 0.75036 0.39013 1.00000
  Li2 Li 0.15591 0.25036 0.89013 1.00000
  Ag1 Ag 0.34213 0.92772 0.60807 1.00000
  Ag2 Ag 0.12208 0.42772 0.10807 1.00000
  Ag3 Ag 0.71204 0.22322 0.48437 1.00000
  Ag4 Ag 0.58037 0.72322 0.98437 1.00000
  Ag5 Ag 0.94732 0.64981 0.68582 1.00000
  Ag6 Ag 0.71705 0.14981 0.18582 1.00000
  Ag7 Ag 0.68715 0.27271 0.82605 1.00000
  Ag8 Ag 0.21408 0.77271 0.32605 1.00000
  Br1 Br 0.40838 0.54215 0.14890 1.00000
  Br2 Br 0.90056 0.04215 0.64890 1.00000
  Br3 Br 0.44806 0.64049 0.48307 1.00000
  Br4 Br 0.42838 0.14049 0.98307 1.00000
  Br5 Br 0.50195 0.13172 0.39435 1.00000
  Br6 Br 0.97198 0.63172 0.89435 1.00000
  Br7 Br 0.92041 0.12012 0.97473 1.00000
  Br8 Br 0.98473 0.62012 0.47473 1.00000
  Br9 Br 0.99772 0.17451 0.27416 1.00000
  Br10 Br 0.55361 0.67451 0.77416 1.00000
  Br11 Br 0.25903 0.25338 0.68454 1.00000
  Br12 Br 0.80304 0.75338 0.18454 1.00000
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