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Ta3Ir3Ru2

Alexandria ALEX

Alex-ID: agm009647867 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ta3Ir3Ru2
Alex-ID
agm009647867
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
255.39
ų
Cell a
4.5941
Å
Cell b
4.8717
Å
Cell c
11.4113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ir3Ru2
Ta
6.00 · 37.5%
Ir
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-0.3329
eV/atom
Corrected total energy
-166.7118
eV
Raw total energy
-166.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
15.4007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Ta2Ir3Ru Ta6IrRu5 Ta4IrRu5

Computed at

2024-03-31 22:39:48

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: agm009647867).

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 agm009647867
data_agm009647867
_cell_length_a     4.59408
_cell_length_b     4.87166
_cell_length_c     11.41132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.39445
_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 0.00000 0.14337 0.35113 1.00000
  Ta2 Ta 0.50000 0.85663 0.85113 1.00000
  Ta3 Ta 0.00000 0.14337 0.64887 1.00000
  Ta4 Ta 0.50000 0.85663 0.14887 1.00000
  Ta5 Ta 0.50000 0.33943 0.50000 1.00000
  Ta6 Ta 0.00000 0.66057 0.00000 1.00000
  Ir1 Ir 0.50000 0.34725 0.24331 1.00000
  Ir2 Ir 0.00000 0.65275 0.74331 1.00000
  Ir3 Ir 0.50000 0.34725 0.75669 1.00000
  Ir4 Ir 0.00000 0.65275 0.25669 1.00000
  Ir5 Ir 0.00000 0.60222 0.50000 1.00000
  Ir6 Ir 0.50000 0.39778 0.00000 1.00000
  Ru1 Ru 0.00000 0.15708 0.88246 1.00000
  Ru2 Ru 0.50000 0.84292 0.38246 1.00000
  Ru3 Ru 0.00000 0.15708 0.11754 1.00000
  Ru4 Ru 0.50000 0.84292 0.61754 1.00000
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