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Cu2H5Ru2

Alexandria ALEX

Alex-ID: agm006414697 · Space group: Ima2 (#46)

Basic Information

Formula
Cu2H5Ru2
Alex-ID
agm006414697
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
137.22
ų
Cell a
7.3173
Å
Cell b
7.3173
Å
Cell c
7.3173
Å
α angle
143.82
°
β angle
143.36
°
γ angle
52.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H5Ru2
Cu
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
0.1381
eV/atom
Corrected total energy
-83.6553
eV
Raw total energy
-83.6553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
6.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_531_spg46

Decomposition

Cu CuH4 Ru

Computed at

2024-02-27 23:04:27.866146

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: agm006414697).

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 agm006414697
data_agm006414697
_cell_length_a     7.31726
_cell_length_b     7.31726
_cell_length_c     7.31726
_cell_angle_alpha  143.81907
_cell_angle_beta   143.35858
_cell_angle_gamma  52.44353
_cell_volume       137.22134
_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 0.00000 0.96656 0.96656 1.00000
  Cu2 Cu 0.50000 0.46656 0.96656 1.00000
  Cu3 Cu 0.27551 0.22104 0.99654 1.00000
  Cu4 Cu 0.72449 0.72104 0.94553 1.00000
  H1 H 0.19177 0.16332 0.48882 1.00000
  H2 H 0.80823 0.29705 0.97155 1.00000
  H3 H 0.17450 0.66332 0.97155 1.00000
  H4 H 0.82550 0.79705 0.48882 1.00000
  H5 H 0.27950 0.23984 0.27820 1.00000
  H6 H 0.72050 0.99871 0.96035 1.00000
  H7 H 0.46164 0.73984 0.96035 1.00000
  H8 H 0.53836 0.49871 0.27820 1.00000
  H9 H 0.10803 0.83676 0.44479 1.00000
  H10 H 0.89197 0.33676 0.72873 1.00000
  Ru1 Ru 0.11984 0.60001 0.46055 1.00000
  Ru2 Ru 0.88016 0.34071 0.48017 1.00000
  Ru3 Ru 0.63946 0.10001 0.48017 1.00000
  Ru4 Ru 0.36054 0.84071 0.46055 1.00000
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