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UCu2Rh5

Alexandria ALEX

Alex-ID: agm005963377 · Space group: I4/mmm (#139)

Basic Information

Formula
UCu2Rh5
Alex-ID
agm005963377
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.31
ų
Cell a
4.0623
Å
Cell b
4.0623
Å
Cell c
7.7232
Å
α angle
105.25
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCu2Rh5
U
1.00 · 12.5%
Cu
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.3237
eV/atom
Corrected total energy
-58.9547
eV
Raw total energy
-58.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

URh3 Rh Cu

Computed at

2023-08-24 09:25:36

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: agm005963377).

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 agm005963377
data_agm005963377
_cell_length_a     4.06233
_cell_length_b     4.06233
_cell_length_c     7.72321
_cell_angle_alpha  105.24787
_cell_angle_beta   105.24788
_cell_angle_gamma  90.00000
_cell_volume       118.30922
_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
  Cu1 Cu 0.74832 0.74832 0.49663 1.00000
  Cu2 Cu 0.25168 0.25168 0.50337 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.86835 0.36835 0.73669 1.00000
  Rh3 Rh 0.36835 0.86835 0.73669 1.00000
  Rh4 Rh 0.13165 0.63165 0.26331 1.00000
  Rh5 Rh 0.63165 0.13165 0.26331 1.00000
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