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Ta6IrRu5

Alexandria ALEX

Alex-ID: agm006074063 · Space group: C2/m (#12)

Basic Information

Formula
Ta6IrRu5
Alex-ID
agm006074063
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.83
ų
Cell a
4.3228
Å
Cell b
7.0793
Å
Cell c
7.5406
Å
α angle
117.94
°
β angle
106.66
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6IrRu5
Ru
5.00 · 41.7%
Ir
1.00 · 8.3%
Ta
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4053
eV/atom
Corrected total energy
-131.2201
eV
Raw total energy
-131.2201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ta6IrRu5

Computed at

2023-09-04 21:29:00.248667

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: agm006074063).

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 agm006074063
data_agm006074063
_cell_length_a     4.32283
_cell_length_b     7.07932
_cell_length_c     7.54064
_cell_angle_alpha  117.93972
_cell_angle_beta   106.65596
_cell_angle_gamma  90.00897
_cell_volume       192.83249
_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
  Ru1 Ru 0.66367 0.19584 0.32729 1.00000
  Ru2 Ru 0.33280 0.36401 0.66569 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66720 0.63599 0.33431 1.00000
  Ru5 Ru 0.33633 0.80416 0.67271 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.84121 0.58737 0.68248 1.00000
  Ta2 Ta 0.81978 0.06963 0.63939 1.00000
  Ta3 Ta 0.52401 0.76929 0.04807 1.00000
  Ta4 Ta 0.47599 0.23071 0.95193 1.00000
  Ta5 Ta 0.18022 0.93037 0.36061 1.00000
  Ta6 Ta 0.15879 0.41263 0.31752 1.00000
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