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Be2H5Ru2

Alexandria ALEX

Alex-ID: agm007289995 · Space group: P-1 (#2)

Basic Information

Formula
Be2H5Ru2
Alex-ID
agm007289995
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
62.70
ų
Cell a
2.9282
Å
Cell b
5.6096
Å
Cell c
4.5624
Å
α angle
63.19
°
β angle
71.40
°
γ angle
74.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H5Ru2
Be
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-42.2264
eV
Raw total energy
-42.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1076_spg12

Decomposition

Be2H6Ru Be3Ru2 Ru

Computed at

2024-02-09 11:31:49

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: agm007289995).

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 agm007289995
data_agm007289995
_cell_length_a     2.92818
_cell_length_b     5.60956
_cell_length_c     4.56239
_cell_angle_alpha  63.19241
_cell_angle_beta   71.40051
_cell_angle_gamma  74.41524
_cell_volume       62.69933
_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
  Be1 Be 0.62239 0.80071 0.96626 1.00000
  Be2 Be 0.37761 0.19929 0.03374 1.00000
  H1 H 0.70434 0.26354 0.31822 1.00000
  H2 H 0.29566 0.73646 0.68178 1.00000
  H3 H 0.90484 0.45238 0.75424 1.00000
  H4 H 0.09516 0.54762 0.24576 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.89023 0.79631 0.42691 1.00000
  Ru2 Ru 0.10977 0.20369 0.57309 1.00000
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