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LiZn2AgBr6

Alexandria ALEX

Alex-ID: agm004976868 · Space group: C2/c (#15)

Basic Information

Formula
LiZn2AgBr6
Alex-ID
agm004976868
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
620.33
ų
Cell a
7.0857
Å
Cell b
9.7487
Å
Cell c
9.7487
Å
α angle
87.28
°
β angle
73.75
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn2AgBr6
Li
2.00 · 10.0%
Zn
4.00 · 20.0%
Ag
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.8776
eV/atom
Corrected total energy
-52.2704
eV
Raw total energy
-52.2704
eV

Electronic Structure

Indirect band gap
2.5753
eV
Direct band gap
2.6766
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

Zn(AgBr2)2 ZnBr2 LiBr

Computed at

2022-07-26 23:00:05.237992

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: agm004976868).

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 agm004976868
data_agm004976868
_cell_length_a     7.08573
_cell_length_b     9.74866
_cell_length_c     9.74866
_cell_angle_alpha  87.28159
_cell_angle_beta   73.75079
_cell_angle_gamma  73.75079
_cell_volume       620.32849
_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 0.25000 0.20184 0.79816 1.00000
  Li2 Li 0.75000 0.79816 0.20184 1.00000
  Zn1 Zn 0.24672 0.78492 0.62363 1.00000
  Zn2 Zn 0.25328 0.37637 0.21508 1.00000
  Zn3 Zn 0.75328 0.21508 0.37637 1.00000
  Zn4 Zn 0.74672 0.62363 0.78492 1.00000
  Ag1 Ag 0.25000 0.81581 0.18419 1.00000
  Ag2 Ag 0.75000 0.18419 0.81581 1.00000
  Br1 Br 0.11550 0.97573 0.80518 1.00000
  Br2 Br 0.38450 0.19482 0.02427 1.00000
  Br3 Br 0.88450 0.02427 0.19482 1.00000
  Br4 Br 0.61550 0.80518 0.97573 1.00000
  Br5 Br 0.40355 0.87465 0.39315 1.00000
  Br6 Br 0.09645 0.60685 0.12535 1.00000
  Br7 Br 0.59645 0.12535 0.60685 1.00000
  Br8 Br 0.90355 0.39315 0.87465 1.00000
  Br9 Br 0.97425 0.69974 0.57478 1.00000
  Br10 Br 0.52575 0.42522 0.30026 1.00000
  Br11 Br 0.02575 0.30026 0.42522 1.00000
  Br12 Br 0.47425 0.57478 0.69974 1.00000
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