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UAlRu

Alexandria ALEX

Alex-ID: agm005228993 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
UAlRu
Alex-ID
agm005228993
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
164.47
ų
Cell a
6.7342
Å
Cell b
6.7342
Å
Cell c
4.1878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlRu
U
3.00 · 33.3%
Al
3.00 · 33.3%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.3796
eV/atom
Corrected total energy
-76.3447
eV
Raw total energy
-76.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
18.0318
Total magnetisation
5.2133
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

UAl5Ru6 Al2Ru U

Computed at

2023-05-19 00:42:41.913416

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: agm005228993).

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 agm005228993
data_agm005228993
_cell_length_a     6.73416
_cell_length_b     6.73416
_cell_length_c     4.18776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.46718
_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 0.42525 0.00000 0.50000 1.00000
  U2 U 0.00000 0.42525 0.50000 1.00000
  U3 U 0.57475 0.57475 0.50000 1.00000
  Al1 Al 0.76666 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.76666 0.00000 1.00000
  Al3 Al 0.23334 0.23334 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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