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Cu2H5Ru2

Alexandria ALEX

Alex-ID: agm007284908 · Space group: C2 (#5)

Basic Information

Formula
Cu2H5Ru2
Alex-ID
agm007284908
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
67.76
ų
Cell a
5.2142
Å
Cell b
5.2142
Å
Cell c
4.9396
Å
α angle
66.52
°
β angle
66.52
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H5Ru2
Cu
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-41.9179
eV
Raw total energy
-41.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_118_spg12

Decomposition

Cu CuH4 Ru

Computed at

2024-03-15 18:55:38.000389

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: agm007284908).

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 agm007284908
data_agm007284908
_cell_length_a     5.21424
_cell_length_b     5.21424
_cell_length_c     4.93960
_cell_angle_alpha  66.52168
_cell_angle_beta   66.52168
_cell_angle_gamma  33.70244
_cell_volume       67.75632
_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
  Cu1 Cu 0.64263 0.61567 0.20613 1.00000
  Cu2 Cu 0.38433 0.35737 0.79387 1.00000
  H1 H 0.73064 0.70752 0.72618 1.00000
  H2 H 0.29248 0.26936 0.27382 1.00000
  H3 H 0.94792 0.90980 0.92155 1.00000
  H4 H 0.09020 0.05208 0.07845 1.00000
  H5 H 0.89595 0.10405 0.50000 1.00000
  Ru1 Ru 0.88172 0.86592 0.31040 1.00000
  Ru2 Ru 0.13408 0.11828 0.68960 1.00000
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