Navigation

HEAS Data Platform · Materials Science Database

Ta3IrRu2

Alexandria ALEX

Alex-ID: agm005708250 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3IrRu2
Alex-ID
agm005708250
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.55
ų
Cell a
4.2231
Å
Cell b
6.6990
Å
Cell c
7.2090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3IrRu2
Ta
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.3707
eV/atom
Corrected total energy
-130.3897
eV
Raw total energy
-130.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
13.3973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ta2Ir Ta2Ir3Ru Ta6IrRu5

Computed at

2023-08-24 15:47:06.017494

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: agm005708250).

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 agm005708250
data_agm005708250
_cell_length_a     4.22313
_cell_length_b     6.69902
_cell_length_c     7.20900
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00001
_cell_angle_gamma  71.62679
_cell_volume       193.55226
_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
  Ta1 Ta 0.83313 0.33374 0.74273 1.00000
  Ta2 Ta 0.50000 1.00000 0.25328 1.00000
  Ta3 Ta 0.16687 0.66626 0.25727 1.00000
  Ta4 Ta 0.83313 0.33374 0.25727 1.00000
  Ta5 Ta 0.16687 0.66626 0.74273 1.00000
  Ta6 Ta 0.50000 0.00000 0.74672 1.00000
  Ir1 Ir 0.33182 0.33636 0.00000 1.00000
  Ir2 Ir 0.66818 0.66364 1.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33371 0.33259 0.50000 1.00000
  Ru4 Ru 0.66629 0.66741 0.50000 1.00000
Get direct link