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UTaAs2Ru5

Alexandria ALEX

Alex-ID: agm005170129 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UTaAs2Ru5
Alex-ID
agm005170129
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
146.21
ų
Cell a
4.0811
Å
Cell b
4.0811
Å
Cell c
8.7785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTaAs2Ru5
U
1.00 · 11.1%
Ta
1.00 · 11.1%
As
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3329
eV/atom
Corrected total energy
-81.8149
eV
Raw total energy
-81.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1148
Total magnetisation
1.2492
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

U4As6Ru7 Ta3Ru5 U(As2Ru3)2 Ru

Computed at

2023-01-06 15:10:19.234279

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: agm005170129).

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 agm005170129
data_agm005170129
_cell_length_a     4.08111
_cell_length_b     4.08111
_cell_length_c     8.77846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.20886
_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 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.14132 1.00000
  As2 As 0.50000 0.50000 0.85868 1.00000
  Ru1 Ru 0.00000 0.50000 0.28698 1.00000
  Ru2 Ru 0.50000 0.00000 0.28698 1.00000
  Ru3 Ru 0.00000 0.50000 0.71302 1.00000
  Ru4 Ru 0.50000 0.00000 0.71302 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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