Navigation

HEAS Data Platform · Materials Science Database

Ta2Ir5OsRu

Alexandria ALEX

Alex-ID: agm005176052 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ta2Ir5OsRu
Alex-ID
agm005176052
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
296.65
ų
Cell a
7.1869
Å
Cell b
7.1869
Å
Cell c
7.6689
Å
α angle
117.94
°
β angle
117.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ir5OsRu
Ta
4.00 · 22.2%
Ir
10.00 · 55.6%
Os
2.00 · 11.1%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
1.1258
eV/atom
Formation energy
0.5705
eV/atom
Corrected total energy
-166.7632
eV
Raw total energy
-166.7632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.2002
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Ta2Ir5Ru Os

Computed at

2023-01-19 13:54:29.037983

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: agm005176052).

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 agm005176052
data_agm005176052
_cell_length_a     7.18692
_cell_length_b     7.18692
_cell_length_c     7.66885
_cell_angle_alpha  117.94208
_cell_angle_beta   117.94208
_cell_angle_gamma  90.00000
_cell_volume       296.65140
_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 0.12140 0.37860 0.00000 1.00000
  Ta2 Ta 0.62140 0.12140 1.00000 1.00000
  Ta3 Ta 0.37860 0.87860 0.00000 1.00000
  Ta4 Ta 0.87860 0.62140 0.00000 1.00000
  Ir1 Ir 0.93414 0.43414 0.28648 1.00000
  Ir2 Ir 0.64767 0.14767 0.71352 1.00000
  Ir3 Ir 0.06586 0.56586 0.71352 1.00000
  Ir4 Ir 0.14767 0.06586 0.71352 1.00000
  Ir5 Ir 0.56586 0.64767 0.71352 1.00000
  Ir6 Ir 0.85233 0.93414 0.28648 1.00000
  Ir7 Ir 0.43414 0.35233 0.28648 1.00000
  Ir8 Ir 0.35233 0.85233 0.28648 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.25000 0.50000 1.00000
  Os2 Os 0.75000 0.75000 0.50000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
Get direct link