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UTa2Al2Ru7

Alexandria ALEX

Alex-ID: agm030489767 · Space group: I4/mmm (#139)

Basic Information

Formula
UTa2Al2Ru7
Alex-ID
agm030489767
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.23
ų
Cell a
10.5693
Å
Cell b
10.5693
Å
Cell c
10.5693
Å
α angle
156.79
°
β angle
156.79
°
γ angle
33.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTa2Al2Ru7
U
1.00 · 8.3%
Ta
2.00 · 16.7%
Al
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-113.8728
eV
Raw total energy
-113.8728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.7737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_360_spg44

Decomposition

URu3 TaAlRu2

Computed at

2024-12-08 01:31:32

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: agm030489767).

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 agm030489767
data_agm030489767
_cell_length_a     10.56933
_cell_length_b     10.56933
_cell_length_c     10.56933
_cell_angle_alpha  156.78966
_cell_angle_beta   156.78966
_cell_angle_gamma  33.05698
_cell_volume       183.22561
_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
  Ta1 Ta 0.17152 0.17152 0.00000 1.00000
  Ta2 Ta 0.82848 0.82848 0.00000 1.00000
  Al1 Al 0.32935 0.32935 0.00000 1.00000
  Al2 Al 0.67065 0.67065 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Ru3 Ru 0.25000 0.75000 0.50000 1.00000
  Ru4 Ru 0.59318 0.09318 0.50000 1.00000
  Ru5 Ru 0.09318 0.59318 0.50000 1.00000
  Ru6 Ru 0.90682 0.40682 0.50000 1.00000
  Ru7 Ru 0.40682 0.90682 0.50000 1.00000
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