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U2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006202052 · Space group: C2/m (#12)

Basic Information

Formula
U2(H3Rh)3
Alex-ID
agm006202052
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.80
ų
Cell a
7.1108
Å
Cell b
7.1104
Å
Cell c
5.6776
Å
α angle
128.48
°
β angle
51.52
°
γ angle
142.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(H3Rh)3
U
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-76.1234
eV
Raw total energy
-76.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.3849
Total magnetisation
4.6608
μB

Additional Information

Prototype ID

A2B3C9_685_spg12

Decomposition

U2HRh6 UH6Rh U4H15

Computed at

2024-02-02 09:49:48

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: agm006202052).

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 agm006202052
data_agm006202052
_cell_length_a     7.11080
_cell_length_b     7.11042
_cell_length_c     5.67764
_cell_angle_alpha  128.47618
_cell_angle_beta   51.51918
_cell_angle_gamma  142.47555
_cell_volume       131.79762
_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 0.33501 0.66488 0.55221 1.00000
  U2 U 0.66499 0.33511 0.44779 1.00000
  Rh1 Rh 0.36411 0.63600 0.99594 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.63588 0.36400 0.00406 1.00000
  H1 H 0.84326 0.76666 0.21681 1.00000
  H2 H 0.84299 0.15682 0.41890 1.00000
  H3 H 0.50002 0.00000 1.00000 1.00000
  H4 H 0.15701 0.84318 0.58110 1.00000
  H5 H 0.76677 0.84345 0.78320 1.00000
  H6 H 0.23323 0.15655 0.21680 1.00000
  H7 H 0.15673 0.23335 0.78320 1.00000
  H8 H 0.99999 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 1.00000 1.00000
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