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Sr2U2Rh5

Alexandria ALEX

Alex-ID: agm010026751 · Space group: C2/m (#12)

Basic Information

Formula
Sr2U2Rh5
Alex-ID
agm010026751
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.36
ų
Cell a
6.7917
Å
Cell b
6.7917
Å
Cell c
8.9147
Å
α angle
86.58
°
β angle
86.58
°
γ angle
31.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2U2Rh5
Sr
2.00 · 22.2%
U
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-64.8401
eV
Raw total energy
-64.8401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.7068
Total magnetisation
1.5158
μB

Additional Information

Prototype ID

A2B2C5_587_spg12

Decomposition

Sr6Rh URh URh3

Computed at

2024-03-18 09:09:26.860313

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: agm010026751).

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 agm010026751
data_agm010026751
_cell_length_a     6.79174
_cell_length_b     6.79174
_cell_length_c     8.91474
_cell_angle_alpha  86.57521
_cell_angle_beta   86.57521
_cell_angle_gamma  30.99662
_cell_volume       211.36392
_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
  Sr1 Sr 0.56825 0.56825 0.81015 1.00000
  Sr2 Sr 0.43175 0.43175 0.18985 1.00000
  U1 U 0.83652 0.83652 0.70078 1.00000
  U2 U 0.16348 0.16348 0.29922 1.00000
  Rh1 Rh 0.66586 0.66586 0.50039 1.00000
  Rh2 Rh 0.33414 0.33414 0.49961 1.00000
  Rh3 Rh 0.70448 0.70448 0.09910 1.00000
  Rh4 Rh 0.29552 0.29552 0.90090 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
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