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Li2Ag2Br5

Alexandria ALEX

Alex-ID: agm005567641 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag2Br5
Alex-ID
agm005567641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.12
ų
Cell a
3.9793
Å
Cell b
6.9189
Å
Cell c
10.5650
Å
α angle
106.74
°
β angle
100.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag2Br5
Li
2.00 · 22.2%
Ag
2.00 · 22.2%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.7948
eV/atom
Corrected total energy
-25.0481
eV
Raw total energy
-25.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_499_spg12

Decomposition

AgBr Br LiBr

Computed at

2023-06-02 22:37:14.658331

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: agm005567641).

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 agm005567641
data_agm005567641
_cell_length_a     3.97933
_cell_length_b     6.91889
_cell_length_c     10.56505
_cell_angle_alpha  106.74027
_cell_angle_beta   100.85492
_cell_angle_gamma  89.99988
_cell_volume       273.11573
_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 0.80979 0.13266 0.61959 1.00000
  Li2 Li 0.19021 0.86734 0.38041 1.00000
  Ag1 Ag 0.57279 0.25458 0.14557 1.00000
  Ag2 Ag 0.42721 0.74542 0.85443 1.00000
  Br1 Br 0.68187 0.07962 0.36375 1.00000
  Br2 Br 0.31813 0.92038 0.63625 1.00000
  Br3 Br 0.89938 0.47787 0.79875 1.00000
  Br4 Br 0.10062 0.52213 0.20125 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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