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USi2Rh7

Alexandria ALEX

Alex-ID: agm042451237 · Space group: I4/mmm (#139)

Basic Information

Formula
USi2Rh7
Alex-ID
agm042451237
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.72
ų
Cell a
9.9682
Å
Cell b
9.9682
Å
Cell c
9.9682
Å
α angle
156.79
°
β angle
156.79
°
γ angle
33.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USi2Rh7
U
1.00 · 10.0%
Si
2.00 · 20.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7020
eV/atom
Corrected total energy
-80.6148
eV
Raw total energy
-80.6148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

USi2Rh7

Computed at

2025-03-13 00:39:35

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: agm042451237).

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 agm042451237
data_agm042451237
_cell_length_a     9.96816
_cell_length_b     9.96816
_cell_length_c     9.96816
_cell_angle_alpha  156.78854
_cell_angle_beta   156.78854
_cell_angle_gamma  33.05861
_cell_volume       153.71916
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.67992 0.67992 0.00000 1.00000
  Si2 Si 0.32008 0.32008 0.00000 1.00000
  Rh1 Rh 0.60261 0.10261 0.50000 1.00000
  Rh2 Rh 0.89739 0.39739 0.50000 1.00000
  Rh3 Rh 0.10261 0.60261 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.25000 0.75000 0.50000 1.00000
  Rh6 Rh 0.39739 0.89739 0.50000 1.00000
  Rh7 Rh 0.75000 0.25000 0.50000 1.00000
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