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LiCuAgBr4

Alexandria ALEX

Alex-ID: agm063763002 · Space group: I-4 (#82)

Basic Information

Formula
LiCuAgBr4
Alex-ID
agm063763002
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
208.19
ų
Cell a
6.1274
Å
Cell b
6.1106
Å
Cell c
7.0455
Å
α angle
115.66
°
β angle
115.75
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuAgBr4
Li
1.00 · 14.3%
Cu
1.00 · 14.3%
Ag
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.6153
eV/atom
Corrected total energy
-19.9234
eV
Raw total energy
-19.9234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.9012
Total magnetisation
0.9523
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

CuBr2 LiBr AgBr

Computed at

2025-05-05 07:53:21

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: agm063763002).

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 agm063763002
data_agm063763002
_cell_length_a     6.12741
_cell_length_b     6.11059
_cell_length_c     7.04554
_cell_angle_alpha  115.66073
_cell_angle_beta   115.75445
_cell_angle_gamma  90.12280
_cell_volume       208.19474
_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 0.50017 0.50075 0.00009 1.00000
  Cu1 Cu 0.24981 0.74936 0.49993 1.00000
  Ag1 Ag 0.00062 0.00097 0.00080 1.00000
  Br1 Br 0.59456 0.62195 0.73339 1.00000
  Br2 Br 0.88719 0.40500 0.26588 1.00000
  Br3 Br 0.13995 0.11138 0.73381 1.00000
  Br4 Br 0.37770 0.86060 0.26610 1.00000
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