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Rh(SeBr2)6

Alexandria ALEX

Alex-ID: agm087201625 · Space group: P1 (#1)

Basic Information

Formula
Rh(SeBr2)6
Alex-ID
agm087201625
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
770.89
ų
Cell a
9.3013
Å
Cell b
9.0182
Å
Cell c
9.6413
Å
α angle
101.76
°
β angle
98.00
°
γ angle
78.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh(SeBr2)6
Rh
1.00 · 5.3%
Se
6.00 · 31.6%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.1210
eV/atom
Corrected total energy
-50.6688
eV
Raw total energy
-50.6688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.3423
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB6C12_746_spg1

Decomposition

Rh2(Se3Br2)3 RhSe3Br11 SeBr4

Computed at

2025-03-24 08:43:56

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: agm087201625).

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 agm087201625
data_agm087201625
_cell_length_a     9.30131
_cell_length_b     9.01816
_cell_length_c     9.64126
_cell_angle_alpha  101.75852
_cell_angle_beta   97.99520
_cell_angle_gamma  78.15829
_cell_volume       770.89130
_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
  Rh1 Rh 0.00736 0.01208 0.99179 1.00000
  Se1 Se 0.92881 0.82236 0.10375 1.00000
  Se2 Se 0.05481 0.26536 0.95476 1.00000
  Se3 Se 0.74824 0.07302 0.87141 1.00000
  Se4 Se 0.27433 0.94717 0.10704 1.00000
  Se5 Se 0.08713 0.86414 0.75945 1.00000
  Se6 Se 0.91114 0.07680 0.23232 1.00000
  Br1 Br 0.66560 0.80651 0.96278 1.00000
  Br2 Br 0.32026 0.24494 0.03385 1.00000
  Br3 Br 0.76855 0.90629 0.62068 1.00000
  Br4 Br 0.24738 0.06779 0.35301 1.00000
  Br5 Br 0.06249 0.60077 0.77586 1.00000
  Br6 Br 0.97268 0.43387 0.17831 1.00000
  Br7 Br 0.29582 0.69080 0.14745 1.00000
  Br8 Br 0.74438 0.32578 0.81965 1.00000
  Br9 Br 0.64934 0.19077 0.22313 1.00000
  Br10 Br 0.36624 0.81741 0.81806 1.00000
  Br11 Br 0.11157 0.13402 0.66971 1.00000
  Br12 Br 0.78385 0.72012 0.37699 1.00000
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