Navigation

HEAS Data Platform · Materials Science Database

H2RuBr4

Alexandria ALEX

Alex-ID: agm005995367 · Space group: P-1 (#2)

Basic Information

Formula
H2RuBr4
Alex-ID
agm005995367
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.21
ų
Cell a
3.8509
Å
Cell b
6.8876
Å
Cell c
9.7359
Å
α angle
139.54
°
β angle
85.52
°
γ angle
87.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2RuBr4
H
2.00 · 28.6%
Ru
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-23.5608
eV
Raw total energy
-23.5608
eV

Electronic Structure

Indirect band gap
0.8083
eV
Direct band gap
0.8083
eV
DOS at Fermi level
-0.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1843_spg2

Decomposition

RuBr3 Ru HBr

Computed at

2023-07-10 06:10:28.921330

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: agm005995367).

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 agm005995367
data_agm005995367
_cell_length_a     3.85090
_cell_length_b     6.88759
_cell_length_c     9.73589
_cell_angle_alpha  139.53743
_cell_angle_beta   85.51635
_cell_angle_gamma  87.90601
_cell_volume       165.21495
_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
  H1 H 0.72560 0.62258 0.50058 1.00000
  H2 H 0.27440 0.23461 0.49952 1.00000
  Ru1 Ru 0.00000 0.92860 0.00005 1.00000
  Br1 Br 0.53319 0.93652 0.83161 1.00000
  Br2 Br 0.08034 0.35710 0.70021 1.00000
  Br3 Br 0.46681 0.92067 0.16849 1.00000
  Br4 Br 0.91966 0.50009 0.29989 1.00000
Get direct link