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U5HRu2

Alexandria ALEX

Alex-ID: agm006409299 · Space group: Cmcm (#63)

Basic Information

Formula
U5HRu2
Alex-ID
agm006409299
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
271.57
ų
Cell a
4.8079
Å
Cell b
4.8079
Å
Cell c
13.7730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5HRu2
U
10.00 · 62.5%
H
2.00 · 12.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-156.4276
eV
Raw total energy
-156.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
30.5048
Total magnetisation
0.8226
μB

Additional Information

Prototype ID

AB2C5_338_spg63

Decomposition

U4Ru U2Ru UH3

Computed at

2024-03-02 05:38:01.089017

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: agm006409299).

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 agm006409299
data_agm006409299
_cell_length_a     4.80794
_cell_length_b     4.80794
_cell_length_c     13.77298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.46316
_cell_volume       271.57088
_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 0.65251 0.34749 0.34429 1.00000
  U2 U 0.65251 0.34749 0.15571 1.00000
  U3 U 0.99711 0.00289 0.90073 1.00000
  U4 U 0.99711 0.00289 0.59927 1.00000
  U5 U 0.66000 0.34000 0.75000 1.00000
  U6 U 0.34000 0.66000 0.25000 1.00000
  U7 U 0.00289 0.99711 0.09927 1.00000
  U8 U 0.00289 0.99711 0.40073 1.00000
  U9 U 0.34749 0.65251 0.65571 1.00000
  U10 U 0.34749 0.65251 0.84429 1.00000
  H1 H 0.87669 0.12331 0.25000 1.00000
  H2 H 0.12331 0.87669 0.75000 1.00000
  Ru1 Ru 0.66448 0.33552 0.96973 1.00000
  Ru2 Ru 0.66448 0.33552 0.53027 1.00000
  Ru3 Ru 0.33552 0.66448 0.03027 1.00000
  Ru4 Ru 0.33552 0.66448 0.46973 1.00000
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