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U6Os2Ru

Alexandria ALEX

Alex-ID: agm012889549 · Space group: Cmmm (#65)

Basic Information

Formula
U6Os2Ru
Alex-ID
agm012889549
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.68
ų
Cell a
12.3360
Å
Cell b
12.3360
Å
Cell c
2.7997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
22.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Os2Ru
U
6.00 · 66.7%
Os
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.1035
eV/atom
Corrected total energy
-100.3957
eV
Raw total energy
-100.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
17.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1372_spg121

Decomposition

U2Ru U2Os

Computed at

2024-09-21 22:18:01.526775

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: agm012889549).

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 agm012889549
data_agm012889549
_cell_length_a     12.33597
_cell_length_b     12.33597
_cell_length_c     2.79975
_cell_angle_alpha  89.99954
_cell_angle_beta   89.99954
_cell_angle_gamma  22.15597
_cell_volume       160.67771
_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 0.48975 0.48975 0.37155 1.00000
  U2 U 0.82212 0.82212 0.37257 1.00000
  U3 U 0.37816 0.37816 0.37218 1.00000
  U4 U 0.04522 0.04522 0.37144 1.00000
  U5 U 0.15505 0.15505 0.37186 1.00000
  U6 U 0.71053 0.71053 0.37250 1.00000
  Os1 Os 0.93357 0.93357 0.87115 1.00000
  Os2 Os 0.26670 0.26670 0.87501 1.00000
  Ru1 Ru 0.60014 0.60014 0.86917 1.00000
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