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CuHRu2

Alexandria ALEX

Alex-ID: agm002837652 · Space group: I-42d (#122)

Basic Information

Formula
CuHRu2
Alex-ID
agm002837652
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
88.19
ų
Cell a
5.9183
Å
Cell b
5.9183
Å
Cell c
4.8839
Å
α angle
52.71
°
β angle
52.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHRu2
Ru
4.00 · 50.0%
Cu
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4007
eV/atom
Formation energy
0.3932
eV/atom
Corrected total energy
-48.7571
eV
Raw total energy
-48.7571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.1392
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Cu CuH4 Ru

Computed at

2023-03-25 23:16:01.385417

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: agm002837652).

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 agm002837652
data_agm002837652
_cell_length_a     5.91830
_cell_length_b     5.91830
_cell_length_c     4.88386
_cell_angle_alpha  52.70607
_cell_angle_beta   52.70607
_cell_angle_gamma  90.00000
_cell_volume       88.18654
_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
  Ru1 Ru 0.53254 0.12500 0.25000 1.00000
  Ru2 Ru 0.21746 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.46746 0.75000 1.00000
  Ru4 Ru 0.87500 0.78254 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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