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RuBr4

Alexandria ALEX

Alex-ID: agm010175451 · Space group: P-1 (#2)

Basic Information

Formula
RuBr4
Alex-ID
agm010175451
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.01
ų
Cell a
6.4159
Å
Cell b
7.4790
Å
Cell c
9.6483
Å
α angle
51.87
°
β angle
70.03
°
γ angle
63.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuBr4
Ru
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-34.0336
eV
Raw total energy
-34.0336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
7.2976
Total magnetisation
4.0541
μB

Additional Information

Prototype ID

AB4_1835_spg2

Decomposition

RuBr3 Br

Computed at

2024-04-07 03:07:23

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: agm010175451).

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 agm010175451
data_agm010175451
_cell_length_a     6.41588
_cell_length_b     7.47899
_cell_length_c     9.64830
_cell_angle_alpha  51.87070
_cell_angle_beta   70.02709
_cell_angle_gamma  63.72230
_cell_volume       325.01291
_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
  Ru1 Ru 0.75179 0.36351 0.13316 1.00000
  Ru2 Ru 0.24821 0.63649 0.86684 1.00000
  Br1 Br 0.22576 0.66770 0.60791 1.00000
  Br2 Br 0.31622 0.55219 0.15408 1.00000
  Br3 Br 0.77424 0.33230 0.39209 1.00000
  Br4 Br 0.68378 0.44781 0.84592 1.00000
  Br5 Br 0.73633 0.96224 0.29470 1.00000
  Br6 Br 0.18714 0.22125 0.06742 1.00000
  Br7 Br 0.26367 0.03776 0.70530 1.00000
  Br8 Br 0.81286 0.77875 0.93258 1.00000
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