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Cu3H6Ru

Alexandria ALEX

Alex-ID: agm007449246 · Space group: P-1 (#2)

Basic Information

Formula
Cu3H6Ru
Alex-ID
agm007449246
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
73.13
ų
Cell a
4.0478
Å
Cell b
4.5010
Å
Cell c
4.8938
Å
α angle
111.18
°
β angle
114.36
°
γ angle
94.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H6Ru
Cu
3.00 · 30.0%
H
6.00 · 60.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
0.1322
eV/atom
Corrected total energy
-39.8723
eV
Raw total energy
-39.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_825_spg12

Decomposition

Cu CuH4 Ru

Computed at

2024-03-15 20:49:36.291416

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: agm007449246).

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 agm007449246
data_agm007449246
_cell_length_a     4.04775
_cell_length_b     4.50095
_cell_length_c     4.89378
_cell_angle_alpha  111.18063
_cell_angle_beta   114.35598
_cell_angle_gamma  94.12616
_cell_volume       73.12951
_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 0.26985 0.69398 0.51169 1.00000
  Cu2 Cu 0.73015 0.30602 0.48831 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.15276 0.28007 0.41271 1.00000
  H2 H 0.93156 0.73304 0.16386 1.00000
  H3 H 0.84724 0.71993 0.58729 1.00000
  H4 H 0.57255 0.08347 0.80188 1.00000
  H5 H 0.06844 0.26696 0.83614 1.00000
  H6 H 0.42745 0.91653 0.19812 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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