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U2Si5OsRh2

Alexandria ALEX

Alex-ID: agm041002178 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
U2Si5OsRh2
Alex-ID
agm041002178
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
329.31
ų
Cell a
8.0947
Å
Cell b
8.0947
Å
Cell c
9.8389
Å
α angle
52.57
°
β angle
127.43
°
γ angle
137.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Si5OsRh2
U
4.00 · 20.0%
Si
10.00 · 50.0%
Os
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6404
eV/atom
Corrected total energy
-164.0565
eV
Raw total energy
-164.0565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
29.2240
Total magnetisation
6.9204
μB

Additional Information

Prototype ID

AB2C2D5_89_spg140

Decomposition

U2Si5OsRh2

Computed at

2025-01-21 23:19:44

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: agm041002178).

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 agm041002178
data_agm041002178
_cell_length_a     8.09470
_cell_length_b     8.09470
_cell_length_c     9.83889
_cell_angle_alpha  52.57367
_cell_angle_beta   127.42633
_cell_angle_gamma  137.66375
_cell_volume       329.31186
_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 0.63079 0.36921 0.89686 1.00000
  U2 U 0.13080 0.86920 0.36478 1.00000
  U3 U 0.36921 0.63079 0.10314 1.00000
  U4 U 0.86920 0.13080 0.63522 1.00000
  Si1 Si 0.89389 0.10611 0.23918 1.00000
  Si2 Si 0.39393 0.60607 0.54866 1.00000
  Si3 Si 0.10611 0.89389 0.76082 1.00000
  Si4 Si 0.60607 0.39393 0.45134 1.00000
  Si5 Si 0.24983 0.24983 0.00000 1.00000
  Si6 Si 0.75017 0.75017 0.00000 1.00000
  Si7 Si 0.97323 0.52667 0.72317 1.00000
  Si8 Si 0.02677 0.47333 0.27683 1.00000
  Si9 Si 0.52667 0.97323 0.27683 1.00000
  Si10 Si 0.47333 0.02677 0.72317 1.00000
  Os1 Os 0.75002 0.75002 0.50000 1.00000
  Os2 Os 0.24998 0.24998 0.50000 1.00000
  Rh1 Rh 0.85956 0.14044 0.97059 1.00000
  Rh2 Rh 0.35967 0.64033 0.74869 1.00000
  Rh3 Rh 0.14044 0.85956 0.02941 1.00000
  Rh4 Rh 0.64033 0.35967 0.25131 1.00000
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