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Li3Ag3Br8

Alexandria ALEX

Alex-ID: agm005696352 · Space group: R-3m (#166)

Basic Information

Formula
Li3Ag3Br8
Alex-ID
agm005696352
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.14
ų
Cell a
7.9893
Å
Cell b
7.9893
Å
Cell c
7.9893
Å
α angle
61.18
°
β angle
61.18
°
γ angle
61.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ag3Br8
Li
3.00 · 21.4%
Ag
3.00 · 21.4%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.7602
eV/atom
Corrected total energy
-38.3207
eV
Raw total energy
-38.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1843
Total magnetisation
0.0098
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

AgBr Br LiBr

Computed at

2023-06-29 10:04:19.368656

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: agm005696352).

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 agm005696352
data_agm005696352
_cell_length_a     7.98933
_cell_length_b     7.98933
_cell_length_c     7.98933
_cell_angle_alpha  61.17661
_cell_angle_beta   61.17661
_cell_angle_gamma  61.17660
_cell_volume       370.13695
_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 0.38174 0.38174 0.38174 1.00000
  Li2 Li 0.61826 0.61826 0.61826 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.75047 0.75047 0.75047 1.00000
  Br2 Br 0.23082 0.75880 0.75880 1.00000
  Br3 Br 0.75880 0.23082 0.75880 1.00000
  Br4 Br 0.75880 0.75880 0.23082 1.00000
  Br5 Br 0.24953 0.24953 0.24953 1.00000
  Br6 Br 0.76918 0.24120 0.24120 1.00000
  Br7 Br 0.24120 0.76918 0.24120 1.00000
  Br8 Br 0.24120 0.24120 0.76918 1.00000
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