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U3Ge3Ir2Ru

Alexandria ALEX

Alex-ID: agm032604892 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
U3Ge3Ir2Ru
Alex-ID
agm032604892
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
169.30
ų
Cell a
6.9979
Å
Cell b
6.9979
Å
Cell c
3.9920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ge3Ir2Ru
U
3.00 · 33.3%
Ge
3.00 · 33.3%
Ir
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.5358
eV/atom
Corrected total energy
-79.5362
eV
Raw total energy
-79.5362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.2379
Total magnetisation
5.4099
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

UGeIr U4Ge6Ru7 U2Ge UIr

Computed at

2024-08-26 02:03:23.718884

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: agm032604892).

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 agm032604892
data_agm032604892
_cell_length_a     6.99788
_cell_length_b     6.99788
_cell_length_c     3.99203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.29989
_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 0.58225 0.58225 0.00000 1.00000
  U2 U 0.00000 0.41775 0.00000 1.00000
  U3 U 0.41775 0.00000 0.00000 1.00000
  Ge1 Ge 0.75408 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.75408 0.50000 1.00000
  Ge3 Ge 0.24592 0.24592 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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