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U3Ga3RuRh2

Alexandria ALEX

Alex-ID: agm033713930 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
U3Ga3RuRh2
Alex-ID
agm033713930
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
321.33
ų
Cell a
6.6679
Å
Cell b
6.6679
Å
Cell c
8.3454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ga3RuRh2
U
6.00 · 33.3%
Ga
6.00 · 33.3%
Ru
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.4742
eV/atom
Corrected total energy
-142.3987
eV
Raw total energy
-142.3987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
22.5492
Total magnetisation
0.3337
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

UGaRh U2GaRu2 UGa5Rh

Computed at

2025-02-04 14:16:42

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: agm033713930).

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 agm033713930
data_agm033713930
_cell_length_a     6.66790
_cell_length_b     6.66790
_cell_length_c     8.34544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.33481
_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 0.46966 0.40240 0.50000 1.00000
  U2 U 0.93274 0.53034 0.50000 1.00000
  U3 U 0.59760 0.06726 0.50000 1.00000
  U4 U 0.05757 0.59025 0.00000 1.00000
  U5 U 0.40975 0.46733 0.00000 1.00000
  U6 U 0.53267 0.94243 0.00000 1.00000
  Ga1 Ga 0.23845 0.99908 0.24998 1.00000
  Ga2 Ga 0.76064 0.76155 0.24998 1.00000
  Ga3 Ga 0.00092 0.23936 0.24998 1.00000
  Ga4 Ga 0.23845 0.99908 0.75002 1.00000
  Ga5 Ga 0.76064 0.76155 0.75002 1.00000
  Ga6 Ga 0.00092 0.23936 0.75002 1.00000
  Ru1 Ru 0.66667 0.33333 0.82086 1.00000
  Ru2 Ru 0.66667 0.33333 0.17914 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.33333 0.66667 0.31874 1.00000
  Rh4 Rh 0.33333 0.66667 0.68126 1.00000
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