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Rb3Li(CuBr4)2

Alexandria ALEX

Alex-ID: agm004669331 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Li(CuBr4)2
Alex-ID
agm004669331
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
471.78
ų
Cell a
7.4545
Å
Cell b
7.4545
Å
Cell c
9.8034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Li(CuBr4)2
Rb
3.00 · 21.4%
Li
1.00 · 7.1%
Cu
2.00 · 14.3%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-1.0487
eV/atom
Corrected total energy
-41.2006
eV
Raw total energy
-41.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
10.6629
Total magnetisation
2.1408
μB

Additional Information

Prototype ID

AB2C3D8_185_spg164

Decomposition

RbCuBr3 Rb2CuBr4 LiBr

Computed at

2022-06-22 11:31:31.360349

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: agm004669331).

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 agm004669331
data_agm004669331
_cell_length_a     7.45446
_cell_length_b     7.45446
_cell_length_c     9.80338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       471.77883
_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
  Rb1 Rb 0.33333 0.66667 0.62788 1.00000
  Rb2 Rb 0.66667 0.33333 0.37212 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.21473 1.00000
  Cu2 Cu 0.66667 0.33333 0.78527 1.00000
  Br1 Br 0.33333 0.66667 0.97598 1.00000
  Br2 Br 0.66667 0.33333 0.02402 1.00000
  Br3 Br 0.16323 0.83677 0.32053 1.00000
  Br4 Br 0.83677 0.16323 0.67947 1.00000
  Br5 Br 0.16323 0.32646 0.32053 1.00000
  Br6 Br 0.83677 0.67354 0.67947 1.00000
  Br7 Br 0.67354 0.83677 0.32053 1.00000
  Br8 Br 0.32646 0.16323 0.67947 1.00000
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