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Ba6Rh2IBr3

Alexandria ALEX

Alex-ID: agm004597635 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Rh2IBr3
Alex-ID
agm004597635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.84
ų
Cell a
4.5920
Å
Cell b
10.1288
Å
Cell c
10.7185
Å
α angle
103.98
°
β angle
102.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Rh2IBr3
Ba
6.00 · 50.0%
Rh
2.00 · 16.7%
I
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.1464
eV/atom
Corrected total energy
-46.5651
eV
Raw total energy
-46.5651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
7.5353
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ba6Rh2I3Br Ba3RhBr2

Computed at

2022-06-26 14:10:36.068655

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: agm004597635).

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 agm004597635
data_agm004597635
_cell_length_a     4.59199
_cell_length_b     10.12878
_cell_length_c     10.71847
_cell_angle_alpha  103.97536
_cell_angle_beta   102.36913
_cell_angle_gamma  90.00000
_cell_volume       471.83902
_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
  Ba1 Ba 0.32176 0.86789 0.64352 1.00000
  Ba2 Ba 0.67689 0.56351 0.35379 1.00000
  Ba3 Ba 0.67824 0.13211 0.35648 1.00000
  Ba4 Ba 0.02445 0.27331 0.04891 1.00000
  Ba5 Ba 0.97555 0.72669 0.95109 1.00000
  Ba6 Ba 0.32311 0.43649 0.64621 1.00000
  Rh1 Rh 0.83404 0.66495 0.66809 1.00000
  Rh2 Rh 0.16596 0.33505 0.33191 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.84472 0.16047 0.68944 1.00000
  Br3 Br 0.15528 0.83953 0.31056 1.00000
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