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Li2CuBr3

Alexandria ALEX

Alex-ID: agm005602175 · Space group: Imm2 (#44)

Basic Information

Formula
Li2CuBr3
Alex-ID
agm005602175
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
148.83
ų
Cell a
4.1150
Å
Cell b
5.8411
Å
Cell c
7.1488
Å
α angle
114.11
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuBr3
Li
2.00 · 33.3%
Cu
1.00 · 16.7%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.0955
eV/atom
Corrected total energy
-19.5793
eV
Raw total energy
-19.5793
eV

Electronic Structure

Indirect band gap
2.0282
eV
Direct band gap
2.0282
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0660
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

CuBr LiBr

Computed at

2023-08-22 07:07:57.402999

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: agm005602175).

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 agm005602175
data_agm005602175
_cell_length_a     4.11499
_cell_length_b     5.84111
_cell_length_c     7.14879
_cell_angle_alpha  114.11305
_cell_angle_beta   106.72691
_cell_angle_gamma  90.00001
_cell_volume       148.83419
_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 0.83390 0.58299 0.66780 1.00000
  Li2 Li 0.16610 0.91518 0.33220 1.00000
  Cu1 Cu 0.50000 0.24469 0.00000 1.00000
  Br1 Br 1.00000 0.01076 0.00000 1.00000
  Br2 Br 0.33631 0.33097 0.67261 1.00000
  Br3 Br 0.66369 0.65836 0.32739 1.00000
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