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U8OsRu2Rh

Alexandria ALEX

Alex-ID: agm067722151 · Space group: P-1 (#2)

Basic Information

Formula
U8OsRu2Rh
Alex-ID
agm067722151
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.72
ų
Cell a
2.7991
Å
Cell b
8.0364
Å
Cell c
9.6761
Å
α angle
93.36
°
β angle
93.89
°
γ angle
88.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8OsRu2Rh
U
8.00 · 66.7%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.1618
eV/atom
Corrected total energy
-129.3800
eV
Raw total energy
-129.3800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1011_spg2

Decomposition

URh U4Ru U2Ru U2Os

Computed at

2024-10-02 07:03:32.692774

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: agm067722151).

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 agm067722151
data_agm067722151
_cell_length_a     2.79909
_cell_length_b     8.03645
_cell_length_c     9.67613
_cell_angle_alpha  93.36312
_cell_angle_beta   93.88535
_cell_angle_gamma  88.30811
_cell_volume       216.71659
_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 0.54287 0.18092 0.74852 1.00000
  U2 U 0.37595 0.66760 0.00114 1.00000
  U3 U 0.61422 0.84689 0.74651 1.00000
  U4 U 0.45713 0.81908 0.25148 1.00000
  U5 U 0.62405 0.33240 0.99886 1.00000
  U6 U 0.38578 0.15311 0.25349 1.00000
  U7 U 0.48922 0.66316 0.49428 1.00000
  U8 U 0.51078 0.33684 0.50572 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.98817 0.47173 0.24086 1.00000
  Ru2 Ru 0.01183 0.52827 0.75914 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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