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Cu2H7Ru2

Alexandria ALEX

Alex-ID: agm006276451 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Cu2H7Ru2
Alex-ID
agm006276451
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
154.74
ų
Cell a
6.0261
Å
Cell b
6.0261
Å
Cell c
6.0261
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7Ru2
Cu
4.00 · 18.2%
H
14.00 · 63.6%
Ru
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
0.1451
eV/atom
Corrected total energy
-95.9067
eV
Raw total energy
-95.9067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_151_spg1

Decomposition

Cu CuH4 Ru

Computed at

2024-02-21 20:08:13

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: agm006276451).

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 agm006276451
data_agm006276451
_cell_length_a     6.02611
_cell_length_b     6.02611
_cell_length_c     6.02611
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       154.73741
_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 0.12500 0.62500 0.62500 1.00000
  Cu2 Cu 0.62500 0.62500 0.12500 1.00000
  Cu3 Cu 0.62500 0.12500 0.62500 1.00000
  Cu4 Cu 0.62500 0.62500 0.62500 1.00000
  H1 H 0.48437 0.01563 0.48437 1.00000
  H2 H 0.48437 0.48437 0.01563 1.00000
  H3 H 0.23437 0.23437 0.76563 1.00000
  H4 H 0.23437 0.76563 0.23437 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  H6 H 0.48437 0.01563 0.01563 1.00000
  H7 H 0.76563 0.23437 0.23437 1.00000
  H8 H 0.23437 0.76563 0.76563 1.00000
  H9 H 0.76563 0.23437 0.76563 1.00000
  H10 H 0.76563 0.76563 0.23437 1.00000
  H11 H 0.01563 0.48437 0.48437 1.00000
  H12 H 0.75000 0.75000 0.75000 1.00000
  H13 H 0.01563 0.01563 0.48437 1.00000
  H14 H 0.01563 0.48437 0.01563 1.00000
  Ru1 Ru 0.12500 0.12500 0.12500 1.00000
  Ru2 Ru 0.12500 0.62500 0.12500 1.00000
  Ru3 Ru 0.12500 0.12500 0.62500 1.00000
  Ru4 Ru 0.62500 0.12500 0.12500 1.00000
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