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UHRu2

Alexandria ALEX

Alex-ID: agm005806471 · Space group: C2/c (#15)

Basic Information

Formula
UHRu2
Alex-ID
agm005806471
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
111.07
ų
Cell a
4.9629
Å
Cell b
4.9601
Å
Cell c
5.2244
Å
α angle
99.64
°
β angle
118.40
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UHRu2
U
2.00 · 25.0%
H
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.1300
eV/atom
Corrected total energy
-67.1994
eV
Raw total energy
-67.1994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8915_spg15

Decomposition

U4HRu12 UH3 URu2

Computed at

2023-07-10 11:57:34.733974

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: agm005806471).

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 agm005806471
data_agm005806471
_cell_length_a     4.96289
_cell_length_b     4.96013
_cell_length_c     5.22444
_cell_angle_alpha  99.64321
_cell_angle_beta   118.39509
_cell_angle_gamma  89.97724
_cell_volume       111.06943
_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 0.86298 0.12120 0.95357 1.00000
  U2 U 0.36300 0.62125 0.95359 1.00000
  H1 H 0.36092 0.87127 0.45335 1.00000
  H2 H 0.36522 0.37139 0.45404 1.00000
  Ru1 Ru 0.19260 0.16654 0.64989 1.00000
  Ru2 Ru 0.99628 0.57587 0.25725 1.00000
  Ru3 Ru 0.72977 0.66660 0.64987 1.00000
  Ru4 Ru 0.53332 0.07587 0.25723 1.00000
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