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Hf2URh9

Alexandria ALEX

Alex-ID: agm044603677 · Space group: R3m (#160)

Basic Information

Formula
Hf2URh9
Alex-ID
agm044603677
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
187.99
ų
Cell a
7.5633
Å
Cell b
7.5633
Å
Cell c
7.5633
Å
α angle
43.77
°
β angle
43.77
°
γ angle
43.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2URh9
Hf
2.00 · 16.7%
U
1.00 · 8.3%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.7159
eV/atom
Corrected total energy
-105.9489
eV
Raw total energy
-105.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_356_spg160

Decomposition

HfURh6 HfRh3

Computed at

2025-03-07 08:10:39

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: agm044603677).

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 agm044603677
data_agm044603677
_cell_length_a     7.56333
_cell_length_b     7.56333
_cell_length_c     7.56333
_cell_angle_alpha  43.77484
_cell_angle_beta   43.77484
_cell_angle_gamma  43.77484
_cell_volume       187.99446
_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
  Hf1 Hf 0.77893 0.77893 0.77893 1.00000
  Hf2 Hf 0.99984 0.99984 0.99984 1.00000
  U1 U 0.22086 0.22086 0.22086 1.00000
  Rh1 Rh 0.49942 0.49942 0.00190 1.00000
  Rh2 Rh 0.00190 0.49942 0.49942 1.00000
  Rh3 Rh 0.49942 0.00190 0.49942 1.00000
  Rh4 Rh 0.28069 0.77163 0.28069 1.00000
  Rh5 Rh 0.28069 0.28069 0.77163 1.00000
  Rh6 Rh 0.77163 0.28069 0.28069 1.00000
  Rh7 Rh 0.71829 0.23264 0.71829 1.00000
  Rh8 Rh 0.71829 0.71829 0.23264 1.00000
  Rh9 Rh 0.23264 0.71829 0.71829 1.00000
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