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RbMnRhBr6

Alexandria ALEX

Alex-ID: agm005095656 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbMnRhBr6
Alex-ID
agm005095656
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
309.65
ų
Cell a
6.7866
Å
Cell b
6.7866
Å
Cell c
7.7633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnRhBr6
Rb
1.00 · 11.1%
Mn
1.00 · 11.1%
Rh
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.8243
eV/atom
Corrected total energy
-34.9449
eV
Raw total energy
-34.9449
eV

Electronic Structure

Indirect band gap
1.1234
eV
Direct band gap
1.1597
eV
DOS at Fermi level
-0.0246
Total magnetisation
4.9996
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb2MnBr4 MnBr2 RhBr3

Computed at

2022-12-16 20:36:40.180866

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: agm005095656).

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 agm005095656
data_agm005095656
_cell_length_a     6.78659
_cell_length_b     6.78658
_cell_length_c     7.76333
_cell_angle_alpha  90.00073
_cell_angle_beta   89.99948
_cell_angle_gamma  59.99845
_cell_volume       309.65227
_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 0.99997 0.00001 0.99999 1.00000
  Mn1 Mn 0.66663 0.66667 0.49999 1.00000
  Rh1 Rh 0.33335 0.33334 0.49998 1.00000
  Br1 Br 0.01817 0.35891 0.31227 1.00000
  Br2 Br 0.35887 0.01821 0.68771 1.00000
  Br3 Br 0.62286 0.35891 0.68771 1.00000
  Br4 Br 0.01815 0.62292 0.68772 1.00000
  Br5 Br 0.35888 0.62290 0.31227 1.00000
  Br6 Br 0.62287 0.01819 0.31227 1.00000
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