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B2H3Ru2

Alexandria ALEX

Alex-ID: agm006264255 · Space group: Cmmm (#65)

Basic Information

Formula
B2H3Ru2
Alex-ID
agm006264255
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
67.29
ų
Cell a
8.0956
Å
Cell b
8.0956
Å
Cell c
2.9979
Å
α angle
90.19
°
β angle
90.19
°
γ angle
20.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2H3Ru2
B
2.00 · 28.6%
H
3.00 · 42.9%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4456
eV/atom
Formation energy
0.2468
eV/atom
Corrected total energy
-39.8981
eV
Raw total energy
-39.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1710_spg12

Decomposition

BH9 Ru BRu

Computed at

2024-02-21 01:49:26

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: agm006264255).

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 agm006264255
data_agm006264255
_cell_length_a     8.09563
_cell_length_b     8.09563
_cell_length_c     2.99792
_cell_angle_alpha  90.18985
_cell_angle_beta   90.18985
_cell_angle_gamma  20.02724
_cell_volume       67.28805
_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
  B1 B 0.40738 0.40738 0.49774 1.00000
  B2 B 0.59262 0.59262 0.50226 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.30959 0.30959 0.99350 1.00000
  H3 H 0.69041 0.69041 0.00650 1.00000
  Ru1 Ru 0.11709 0.11709 0.00283 1.00000
  Ru2 Ru 0.88291 0.88291 0.99717 1.00000
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