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Li(RhBr3)2

Alexandria ALEX

Alex-ID: agm005689233 · Space group: C2/m (#12)

Basic Information

Formula
Li(RhBr3)2
Alex-ID
agm005689233
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.45
ų
Cell a
3.8298
Å
Cell b
6.7885
Å
Cell c
10.8541
Å
α angle
115.72
°
β angle
90.00
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(RhBr3)2
Li
1.00 · 11.1%
Rh
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.5583
eV/atom
Corrected total energy
-31.6787
eV
Raw total energy
-31.6787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.1529
Total magnetisation
1.0451
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

RhBr3 Rh LiBr

Computed at

2023-07-08 13:37:14.772893

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: agm005689233).

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 agm005689233
data_agm005689233
_cell_length_a     3.82983
_cell_length_b     6.78846
_cell_length_c     10.85408
_cell_angle_alpha  115.71823
_cell_angle_beta   90.00001
_cell_angle_gamma  106.38461
_cell_volume       241.45430
_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 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66531 0.33062 0.83563 1.00000
  Rh2 Rh 0.33469 0.66938 0.16437 1.00000
  Br1 Br 0.01869 0.03737 0.76087 1.00000
  Br2 Br 0.68224 0.36448 0.07692 1.00000
  Br3 Br 0.31776 0.63552 0.92308 1.00000
  Br4 Br 0.66356 0.32712 0.60584 1.00000
  Br5 Br 0.33644 0.67288 0.39416 1.00000
  Br6 Br 0.98131 0.96263 0.23913 1.00000
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