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Cs2LiRhBr6

Alexandria ALEX

Alex-ID: agm017132781 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2LiRhBr6
Alex-ID
agm017132781
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
335.22
ų
Cell a
7.6901
Å
Cell b
7.6901
Å
Cell c
6.5453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiRhBr6
Cs
2.00 · 20.0%
Li
1.00 · 10.0%
Rh
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2259
eV/atom
Corrected total energy
-33.2743
eV
Raw total energy
-33.2743
eV

Electronic Structure

Indirect band gap
1.4720
eV
Direct band gap
1.5149
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1079_spg164

Decomposition

CsLiBr2 Cs3Rh2Br9 LiBr

Computed at

2024-12-31 10:19:35

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: agm017132781).

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 agm017132781
data_agm017132781
_cell_length_a     7.69013
_cell_length_b     7.69013
_cell_length_c     6.54525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       335.21604
_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
  Cs1 Cs 0.33333 0.66667 0.27443 1.00000
  Cs2 Cs 0.66667 0.33333 0.72557 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.15387 0.84613 0.72688 1.00000
  Br2 Br 0.15387 0.30775 0.72688 1.00000
  Br3 Br 0.69225 0.84613 0.72688 1.00000
  Br4 Br 0.84613 0.69225 0.27312 1.00000
  Br5 Br 0.30775 0.15387 0.27312 1.00000
  Br6 Br 0.84613 0.15387 0.27312 1.00000
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