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U3Ga3Ir2Ru

Alexandria ALEX

Alex-ID: agm034330980 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
U3Ga3Ir2Ru
Alex-ID
agm034330980
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
168.51
ų
Cell a
6.8829
Å
Cell b
6.8829
Å
Cell c
4.1075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ga3Ir2Ru
U
3.00 · 33.3%
Ga
3.00 · 33.3%
Ir
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.5042
eV/atom
Corrected total energy
-74.4879
eV
Raw total energy
-74.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
15.4206
Total magnetisation
5.4876
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

UGa5Ru U2GaRu2 UGaIr

Computed at

2025-01-02 10:12:47

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: agm034330980).

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 agm034330980
data_agm034330980
_cell_length_a     6.88288
_cell_length_b     6.88288
_cell_length_c     4.10747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00383
_cell_volume       168.51132
_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 0.58097 0.58097 0.00000 1.00000
  U2 U 0.00020 0.41932 0.00000 1.00000
  U3 U 0.41932 0.00020 0.00000 1.00000
  Ga1 Ga 0.76274 0.00019 0.50000 1.00000
  Ga2 Ga 0.00019 0.76274 0.50000 1.00000
  Ga3 Ga 0.23733 0.23733 0.50000 1.00000
  Ir1 Ir 0.66676 0.33348 0.50000 1.00000
  Ir2 Ir 0.33348 0.66676 0.50000 1.00000
  Ru1 Ru 0.99983 0.99983 0.00000 1.00000
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