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U2HRh6

Alexandria ALEX

Alex-ID: agm005778678 · Space group: Fm-3m (#225)

Basic Information

Formula
U2HRh6
Alex-ID
agm005778678
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
132.11
ų
Cell a
5.7168
Å
Cell b
5.7168
Å
Cell c
5.7168
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2HRh6
U
2.00 · 22.2%
H
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5983
eV/atom
Corrected total energy
-75.3092
eV
Raw total energy
-75.3092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

U2HRh6

Computed at

2023-07-07 10:21:27.259166

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: agm005778678).

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 agm005778678
data_agm005778678
_cell_length_a     5.71676
_cell_length_b     5.71676
_cell_length_c     5.71678
_cell_angle_alpha  59.99993
_cell_angle_beta   59.99994
_cell_angle_gamma  60.00008
_cell_volume       132.11004
_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 0.25000 0.25000 0.24997 1.00000
  U2 U 0.75000 0.75000 0.75003 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.24853 0.24853 0.75120 1.00000
  Rh2 Rh 0.24867 0.75159 0.24841 1.00000
  Rh3 Rh 0.75133 0.24841 0.75159 1.00000
  Rh4 Rh 0.75159 0.24867 0.24841 1.00000
  Rh5 Rh 0.24841 0.75133 0.75159 1.00000
  Rh6 Rh 0.75147 0.75147 0.24880 1.00000
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