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CuH3Ru

Alexandria ALEX

Alex-ID: agm007409400 · Space group: P2_1/c (#14)

Basic Information

Formula
CuH3Ru
Alex-ID
agm007409400
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
143.39
ų
Cell a
4.8217
Å
Cell b
5.8414
Å
Cell c
5.8944
Å
α angle
59.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH3Ru
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-90.3249
eV
Raw total energy
-90.3249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
8.0881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4971_spg14

Decomposition

Cu CuH4 Ru

Computed at

2024-03-05 09:57:35.906478

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: agm007409400).

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 agm007409400
data_agm007409400
_cell_length_a     4.82171
_cell_length_b     5.84143
_cell_length_c     5.89436
_cell_angle_alpha  59.73439
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.38990
_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 0.24720 0.13040 0.05778 1.00000
  Cu2 Cu 0.75280 0.86960 0.94222 1.00000
  Cu3 Cu 0.74720 0.86960 0.44222 1.00000
  Cu4 Cu 0.25280 0.13040 0.55778 1.00000
  H1 H 0.97438 0.32579 0.71514 1.00000
  H2 H 0.02562 0.67421 0.28486 1.00000
  H3 H 0.47438 0.67421 0.78486 1.00000
  H4 H 0.52562 0.32579 0.21514 1.00000
  H5 H 0.53103 0.32404 0.71064 1.00000
  H6 H 0.46897 0.67596 0.28936 1.00000
  H7 H 0.03103 0.67596 0.78936 1.00000
  H8 H 0.96897 0.32404 0.21064 1.00000
  H9 H 0.79575 0.06349 0.59527 1.00000
  H10 H 0.20425 0.93651 0.40473 1.00000
  H11 H 0.29575 0.93651 0.90473 1.00000
  H12 H 0.70425 0.06349 0.09527 1.00000
  Ru1 Ru 0.74894 0.39493 0.42776 1.00000
  Ru2 Ru 0.25106 0.60507 0.57224 1.00000
  Ru3 Ru 0.24894 0.60507 0.07224 1.00000
  Ru4 Ru 0.75106 0.39493 0.92776 1.00000
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