Navigation

HEAS Data Platform · Materials Science Database

Bi2H5Ru

Alexandria ALEX

Alex-ID: agm006397642 · Space group: P1 (#1)

Basic Information

Formula
Bi2H5Ru
Alex-ID
agm006397642
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.64
ų
Cell a
4.8434
Å
Cell b
4.6911
Å
Cell c
5.0884
Å
α angle
91.36
°
β angle
90.27
°
γ angle
63.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2H5Ru
Bi
2.00 · 25.0%
H
5.00 · 62.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-32.5817
eV
Raw total energy
-32.5817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_677_spg1

Decomposition

BiH9 BiH2 Ru

Computed at

2024-02-28 04:11:12.407262

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: agm006397642).

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 agm006397642
data_agm006397642
_cell_length_a     4.84345
_cell_length_b     4.69111
_cell_length_c     5.08838
_cell_angle_alpha  91.36162
_cell_angle_beta   90.27167
_cell_angle_gamma  63.73347
_cell_volume       103.64474
_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
  Bi1 Bi 0.43095 0.21910 0.27374 1.00000
  Bi2 Bi 0.62654 0.73077 0.77181 1.00000
  H1 H 0.90476 0.08737 0.66048 1.00000
  H2 H 0.88500 0.33683 0.23120 1.00000
  H3 H 0.15388 0.71197 0.83307 1.00000
  H4 H 0.09700 0.79751 0.20980 1.00000
  H5 H 0.14273 0.26710 0.82276 1.00000
  Ru1 Ru 0.98213 0.07234 0.97415 1.00000
Get direct link