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Be3H2Ru3

Alexandria ALEX

Alex-ID: agm006355434 · Space group: C2/m (#12)

Basic Information

Formula
Be3H2Ru3
Alex-ID
agm006355434
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.33
ų
Cell a
6.7667
Å
Cell b
6.7667
Å
Cell c
3.8156
Å
α angle
95.05
°
β angle
95.05
°
γ angle
24.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3H2Ru3
Be
3.00 · 37.5%
H
2.00 · 25.0%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-46.6806
eV
Raw total energy
-46.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
3.9337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Be2H6Ru Be3Ru2 Ru

Computed at

2024-02-23 17:44:29

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: agm006355434).

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 agm006355434
data_agm006355434
_cell_length_a     6.76668
_cell_length_b     6.76668
_cell_length_c     3.81563
_cell_angle_alpha  95.05408
_cell_angle_beta   95.05408
_cell_angle_gamma  24.56434
_cell_volume       72.33388
_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 0.63392 0.63392 0.54553 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.36608 0.36608 0.45447 1.00000
  H1 H 0.26778 0.26778 0.74247 1.00000
  H2 H 0.73222 0.73222 0.25753 1.00000
  Ru1 Ru 0.16350 0.16350 0.04792 1.00000
  Ru2 Ru 0.83650 0.83650 0.95208 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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