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RuBr2

Alexandria ALEX

Alex-ID: agm005441664 · Space group: I4_1/amd (#141)

Basic Information

Formula
RuBr2
Alex-ID
agm005441664
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
160.64
ų
Cell a
14.8668
Å
Cell b
14.8668
Å
Cell c
14.8668
Å
α angle
167.23
°
β angle
167.23
°
γ angle
18.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuBr2
Ru
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7399
eV/atom
Formation energy
0.4838
eV/atom
Corrected total energy
-22.3405
eV
Raw total energy
-22.3405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.7758
Total magnetisation
6.7686
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

RuBr3 Ru

Computed at

2023-03-19 06:29:25.921627

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: agm005441664).

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 agm005441664
data_agm005441664
_cell_length_a     14.86683
_cell_length_b     14.86683
_cell_length_c     14.86683
_cell_angle_alpha  167.22568
_cell_angle_beta   167.22568
_cell_angle_gamma  18.10343
_cell_volume       160.63620
_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 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.55679 0.55679 0.00000 1.00000
  Br2 Br 0.19321 0.69321 0.50000 1.00000
  Br3 Br 0.44321 0.44321 0.00000 1.00000
  Br4 Br 0.30679 0.80679 0.50000 1.00000
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