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U3Ga3Os2Ru

Alexandria ALEX

Alex-ID: agm033077784 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
U3Ga3Os2Ru
Alex-ID
agm033077784
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.57
ų
Cell a
6.9092
Å
Cell b
6.9092
Å
Cell c
4.0290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ga3Os2Ru
U
3.00 · 33.3%
Ga
3.00 · 33.3%
Os
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-77.2723
eV
Raw total energy
-77.2723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9820
Total magnetisation
4.3808
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

U2GaOs2 UGa5Ru U2GaRu2

Computed at

2024-11-07 09:34:23.396992

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: agm033077784).

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 agm033077784
data_agm033077784
_cell_length_a     6.90923
_cell_length_b     6.90923
_cell_length_c     4.02902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.56726
_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 0.41999 0.00000 1.00000
  U2 U 0.58001 0.58001 0.00000 1.00000
  U3 U 0.41999 0.00000 0.00000 1.00000
  Ga1 Ga 0.76133 0.00000 0.50000 1.00000
  Ga2 Ga 0.23867 0.23867 0.50000 1.00000
  Ga3 Ga 0.00000 0.76133 0.50000 1.00000
  Os1 Os 0.33333 0.66667 0.50000 1.00000
  Os2 Os 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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