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UGa3Ru4

Alexandria ALEX

Alex-ID: agm017197397 · Space group: R-3m (#166)

Basic Information

Formula
UGa3Ru4
Alex-ID
agm017197397
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.68
ų
Cell a
7.5079
Å
Cell b
7.5079
Å
Cell c
7.5079
Å
α angle
34.74
°
β angle
34.74
°
γ angle
34.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGa3Ru4
U
1.00 · 12.5%
Ga
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.4100
eV/atom
Corrected total energy
-60.7595
eV
Raw total energy
-60.7595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1215
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

UGa3Ru4

Computed at

2024-10-03 22:09:15.499324

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: agm017197397).

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 agm017197397
data_agm017197397
_cell_length_a     7.50786
_cell_length_b     7.50786
_cell_length_c     7.50786
_cell_angle_alpha  34.74437
_cell_angle_beta   34.74437
_cell_angle_gamma  34.74437
_cell_volume       122.68028
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.24829 0.24829 0.24829 1.00000
  Ga2 Ga 0.75171 0.75171 0.75171 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.87641 0.87641 0.87641 1.00000
  Ru2 Ru 0.38080 0.38080 0.38080 1.00000
  Ru3 Ru 0.12359 0.12359 0.12359 1.00000
  Ru4 Ru 0.61920 0.61920 0.61920 1.00000
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