Navigation

HEAS Data Platform · Materials Science Database

RbMgRuBr6

Alexandria ALEX

Alex-ID: agm005095083 · Space group: P312 (#149)

Basic Information

Formula
RbMgRuBr6
Alex-ID
agm005095083
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
311.71
ų
Cell a
6.7890
Å
Cell b
6.7890
Å
Cell c
7.8099
Å
α angle
90.00
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgRuBr6
Rb
1.00 · 11.1%
Mg
1.00 · 11.1%
Ru
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.9753
eV/atom
Corrected total energy
-30.6528
eV
Raw total energy
-30.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3878
Total magnetisation
1.0116
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbMgBr3 RuBr3

Computed at

2022-12-16 19:57:43.834742

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: agm005095083).

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 agm005095083
data_agm005095083
_cell_length_a     6.78901
_cell_length_b     6.78897
_cell_length_c     7.80988
_cell_angle_alpha  90.00339
_cell_angle_beta   89.99475
_cell_angle_gamma  59.99261
_cell_volume       311.71172
_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 0.00000 0.99999 1.00000
  Mg1 Mg 0.33332 0.33335 0.49999 1.00000
  Ru1 Ru 0.66665 0.66667 0.49999 1.00000
  Br1 Br 0.98281 0.37597 0.31184 1.00000
  Br2 Br 0.37593 0.98284 0.68814 1.00000
  Br3 Br 0.64116 0.37601 0.68815 1.00000
  Br4 Br 0.98277 0.64122 0.68814 1.00000
  Br5 Br 0.37597 0.64119 0.31182 1.00000
  Br6 Br 0.64119 0.98280 0.31184 1.00000
Get direct link