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RuBr5

Alexandria ALEX

Alex-ID: agm005481446 · Space group: Amm2 (#38)

Basic Information

Formula
RuBr5
Alex-ID
agm005481446
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
197.48
ų
Cell a
6.9259
Å
Cell b
6.9259
Å
Cell c
7.8947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuBr5
Ru
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4198
eV/atom
Formation energy
0.2277
eV/atom
Corrected total energy
-16.2738
eV
Raw total energy
-16.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3483
Total magnetisation
2.2223
μB

Additional Information

Prototype ID

AB5_222_spg38

Decomposition

RuBr3 Br

Computed at

2023-03-19 06:03:11.746976

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: agm005481446).

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 agm005481446
data_agm005481446
_cell_length_a     6.92585
_cell_length_b     6.92585
_cell_length_c     7.89469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.56848
_cell_volume       197.47780
_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 0.11081 0.88919 0.50000 1.00000
  Br1 Br 0.99980 0.00020 0.00000 1.00000
  Br2 Br 0.33358 0.66642 0.00000 1.00000
  Br3 Br 0.66740 0.33260 0.00000 1.00000
  Br4 Br 0.48811 0.51189 0.50000 1.00000
  Br5 Br 0.73363 0.26637 0.50000 1.00000
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