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Ru5Br4

Alexandria ALEX

Alex-ID: agm005504276 · Space group: I4/mmm (#139)

Basic Information

Formula
Ru5Br4
Alex-ID
agm005504276
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.51
ų
Cell a
7.9025
Å
Cell b
7.9025
Å
Cell c
7.9025
Å
α angle
92.27
°
β angle
92.27
°
γ angle
157.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru5Br4
Ru
5.00 · 55.6%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.8961
eV/atom
Formation energy
0.7254
eV/atom
Corrected total energy
-46.5421
eV
Raw total energy
-46.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.4007
Total magnetisation
2.3866
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

RuBr3 Ru

Computed at

2023-03-19 12:13:45.690439

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: agm005504276).

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 agm005504276
data_agm005504276
_cell_length_a     7.90255
_cell_length_b     7.90255
_cell_length_c     7.90255
_cell_angle_alpha  92.26603
_cell_angle_beta   92.26603
_cell_angle_gamma  157.06114
_cell_volume       188.50639
_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 0.63066 0.36934 0.00000 1.00000
  Ru3 Ru 0.36934 0.63066 0.00000 1.00000
  Ru4 Ru 0.36934 0.36934 0.73868 1.00000
  Ru5 Ru 0.63066 0.63066 0.26132 1.00000
  Br1 Br 0.71630 0.00000 0.71630 1.00000
  Br2 Br 0.28370 0.00000 0.28370 1.00000
  Br3 Br 0.00000 0.28370 0.28370 1.00000
  Br4 Br 0.00000 0.71630 0.71630 1.00000
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