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U2H8Ru3

Alexandria ALEX

Alex-ID: agm006346307 · Space group: C2/m (#12)

Basic Information

Formula
U2H8Ru3
Alex-ID
agm006346307
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.87
ų
Cell a
5.5083
Å
Cell b
5.5083
Å
Cell c
4.9384
Å
α angle
69.22
°
β angle
69.22
°
γ angle
61.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2H8Ru3
U
2.00 · 15.4%
H
8.00 · 61.5%
Ru
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.1449
eV/atom
Corrected total energy
-78.2053
eV
Raw total energy
-78.2053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.6030
Total magnetisation
4.2418
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

UH5Ru UHRu3

Computed at

2024-02-25 04:30:05

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: agm006346307).

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 agm006346307
data_agm006346307
_cell_length_a     5.50827
_cell_length_b     5.50827
_cell_length_c     4.93844
_cell_angle_alpha  69.21868
_cell_angle_beta   69.21868
_cell_angle_gamma  61.43316
_cell_volume       119.86654
_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 0.32927 0.32927 0.17322 1.00000
  U2 U 0.67073 0.67073 0.82678 1.00000
  H1 H 0.63259 0.63259 0.38195 1.00000
  H2 H 0.36741 0.36741 0.61805 1.00000
  H3 H 0.11381 0.11381 0.61225 1.00000
  H4 H 0.88619 0.88619 0.38775 1.00000
  H5 H 0.05490 0.69318 0.88671 1.00000
  H6 H 0.69318 0.05490 0.88671 1.00000
  H7 H 0.30682 0.94510 0.11329 1.00000
  H8 H 0.94510 0.30682 0.11329 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75208 0.24792 0.50000 1.00000
  Ru3 Ru 0.24792 0.75208 0.50000 1.00000
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