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Cu(H3Ru)4

Alexandria ALEX

Alex-ID: agm099448488 · Space group: P1 (#1)

Basic Information

Formula
Cu(H3Ru)4
Alex-ID
agm099448488
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.59
ų
Cell a
3.1290
Å
Cell b
6.6456
Å
Cell c
5.8216
Å
α angle
90.44
°
β angle
105.60
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(H3Ru)4
Cu
1.00 · 5.9%
H
12.00 · 70.6%
Ru
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-78.0054
eV
Raw total energy
-78.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_790_spg1

Decomposition

H8Ru3 CuH4 Ru

Computed at

2025-04-15 14:29:47

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: agm099448488).

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 agm099448488
data_agm099448488
_cell_length_a     3.12901
_cell_length_b     6.64558
_cell_length_c     5.82156
_cell_angle_alpha  90.43618
_cell_angle_beta   105.60042
_cell_angle_gamma  90.08068
_cell_volume       116.59016
_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 0.73524 0.68993 0.22811 1.00000
  H1 H 0.43583 0.04638 0.23311 1.00000
  H2 H 0.95395 1.00000 0.63237 1.00000
  H3 H 0.80527 0.44512 0.35637 1.00000
  H4 H 0.95845 0.37214 0.66422 1.00000
  H5 H 0.55439 0.99840 0.82914 1.00000
  H6 H 0.56005 0.70060 0.59536 1.00000
  H7 H 0.08464 0.20072 0.91236 1.00000
  H8 H 0.40544 0.19671 0.55441 1.00000
  H9 H 0.92803 0.93752 0.23161 1.00000
  H10 H 0.23238 0.69932 0.87467 1.00000
  H11 H 0.25479 0.33328 0.23481 1.00000
  H12 H 0.60784 0.34619 0.97369 1.00000
  Ru1 Ru 0.12000 0.93516 0.96638 1.00000
  Ru2 Ru 0.38040 0.93890 0.49642 1.00000
  Ru3 Ru 0.10372 0.45453 0.95985 1.00000
  Ru4 Ru 0.37957 0.45511 0.50714 1.00000
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