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UH7Rh4

Alexandria ALEX

Alex-ID: agm006539769 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
UH7Rh4
Alex-ID
agm006539769
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.78
ų
Cell a
7.2798
Å
Cell b
7.2798
Å
Cell c
5.5281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH7Rh4
U
2.00 · 8.3%
H
14.00 · 58.3%
Rh
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.1938
eV/atom
Corrected total energy
-131.3945
eV
Raw total energy
-131.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.6828
Total magnetisation
0.7128
μB

Additional Information

Prototype ID

AB4C7_808_spg63

Decomposition

U2HRh6 UH6Rh H8Rh3

Computed at

2024-02-29 09:41:31.931685

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: agm006539769).

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 agm006539769
data_agm006539769
_cell_length_a     7.27982
_cell_length_b     7.27982
_cell_length_c     5.52813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.09673
_cell_volume       220.78043
_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 0.72591 0.72591 0.25000 1.00000
  U2 U 0.27409 0.27409 0.75000 1.00000
  H1 H 0.86247 0.86247 0.75000 1.00000
  H2 H 0.34322 0.04096 0.53881 1.00000
  H3 H 0.13753 0.13753 0.25000 1.00000
  H4 H 0.65678 0.95904 0.46119 1.00000
  H5 H 0.95904 0.65678 0.03881 1.00000
  H6 H 0.30596 0.77211 0.75000 1.00000
  H7 H 0.34322 0.04096 0.96119 1.00000
  H8 H 0.04096 0.34322 0.53881 1.00000
  H9 H 0.22789 0.69404 0.25000 1.00000
  H10 H 0.95904 0.65678 0.46119 1.00000
  H11 H 0.77211 0.30596 0.75000 1.00000
  H12 H 0.04096 0.34322 0.96119 1.00000
  H13 H 0.69404 0.22789 0.25000 1.00000
  H14 H 0.65678 0.95904 0.03881 1.00000
  Rh1 Rh 0.64570 0.35430 0.00000 1.00000
  Rh2 Rh 0.35430 0.64570 0.50000 1.00000
  Rh3 Rh 0.64570 0.35430 0.50000 1.00000
  Rh4 Rh 0.79691 0.06488 0.75000 1.00000
  Rh5 Rh 0.06488 0.79691 0.75000 1.00000
  Rh6 Rh 0.35430 0.64570 0.00000 1.00000
  Rh7 Rh 0.93512 0.20309 0.25000 1.00000
  Rh8 Rh 0.20309 0.93512 0.25000 1.00000
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