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UH11Ru5

Alexandria ALEX

Alex-ID: agm006559777 · Space group: C2/m (#12)

Basic Information

Formula
UH11Ru5
Alex-ID
agm006559777
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.73
ų
Cell a
5.6471
Å
Cell b
5.6471
Å
Cell c
4.9765
Å
α angle
68.82
°
β angle
68.82
°
γ angle
79.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH11Ru5
U
1.00 · 5.9%
H
11.00 · 64.7%
Ru
5.00 · 29.4%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-91.5369
eV
Raw total energy
-91.5369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9863
Total magnetisation
-0.0069
μB

Additional Information

Prototype ID

AB5C11_190_spg8

Decomposition

H8Ru3 UH6Ru Ru

Computed at

2024-02-26 10:34:28

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: agm006559777).

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 agm006559777
data_agm006559777
_cell_length_a     5.64706
_cell_length_b     5.64706
_cell_length_c     4.97652
_cell_angle_alpha  68.81757
_cell_angle_beta   68.81757
_cell_angle_gamma  79.47022
_cell_volume       137.72855
_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
  U1 U 0.00000 0.00000 0.50000 1.00000
  H1 H 0.73780 0.73780 0.43485 1.00000
  H2 H 0.26220 0.26220 0.56515 1.00000
  H3 H 0.19820 0.62395 0.43439 1.00000
  H4 H 0.80180 0.37605 0.56561 1.00000
  H5 H 0.37605 0.80180 0.56561 1.00000
  H6 H 0.62395 0.19820 0.43439 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.89483 0.65038 0.90759 1.00000
  H9 H 0.10517 0.34962 0.09241 1.00000
  H10 H 0.34962 0.10517 0.09241 1.00000
  H11 H 0.65038 0.89483 0.90759 1.00000
  Ru1 Ru 0.97375 0.36590 0.80790 1.00000
  Ru2 Ru 0.02625 0.63410 0.19210 1.00000
  Ru3 Ru 0.63410 0.02625 0.19210 1.00000
  Ru4 Ru 0.36590 0.97375 0.80790 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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