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U2CuRh5

Alexandria ALEX

Alex-ID: agm047450106 · Space group: I4/mmm (#139)

Basic Information

Formula
U2CuRh5
Alex-ID
agm047450106
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.41
ų
Cell a
5.6391
Å
Cell b
5.6391
Å
Cell c
5.6391
Å
α angle
118.57
°
β angle
118.57
°
γ angle
92.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CuRh5
U
2.00 · 25.0%
Cu
1.00 · 12.5%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-68.0639
eV
Raw total energy
-68.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6944
Total magnetisation
-0.6727
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

U2CuRh5

Computed at

2024-11-07 06:38:42.558807

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: agm047450106).

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 agm047450106
data_agm047450106
_cell_length_a     5.63907
_cell_length_b     5.63907
_cell_length_c     5.63907
_cell_angle_alpha  118.56631
_cell_angle_beta   118.56631
_cell_angle_gamma  92.50170
_cell_volume       129.41110
_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 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.50000 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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