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TcIr2Ru3

Alexandria ALEX

Alex-ID: agm005877800 · Space group: C2/m (#12)

Basic Information

Formula
TcIr2Ru3
Alex-ID
agm005877800
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.62
ų
Cell a
3.8485
Å
Cell b
6.0762
Å
Cell c
8.1561
Å
α angle
72.73
°
β angle
76.35
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIr2Ru3
Tc
2.00 · 16.7%
Ir
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.0249
eV/atom
Corrected total energy
-112.1298
eV
Raw total energy
-112.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
12.5707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

IrRu3 TcIr

Computed at

2023-08-25 05:50:19.211437

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: agm005877800).

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 agm005877800
data_agm005877800
_cell_length_a     3.84851
_cell_length_b     6.07624
_cell_length_c     8.15606
_cell_angle_alpha  72.73103
_cell_angle_beta   76.35485
_cell_angle_gamma  71.53769
_cell_volume       170.62052
_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
  Tc1 Tc 0.12651 0.87757 0.86941 1.00000
  Tc2 Tc 0.87349 0.12243 0.13059 1.00000
  Ir1 Ir 0.46034 0.20451 0.87480 1.00000
  Ir2 Ir 0.53966 0.79549 0.12520 1.00000
  Ir3 Ir 0.20947 0.45486 0.12620 1.00000
  Ir4 Ir 0.79053 0.54514 0.87380 1.00000
  Ru1 Ru 0.70796 0.95839 0.62568 1.00000
  Ru2 Ru 0.04268 0.29087 0.62374 1.00000
  Ru3 Ru 0.37519 0.62677 0.62281 1.00000
  Ru4 Ru 0.62481 0.37323 0.37719 1.00000
  Ru5 Ru 0.95732 0.70913 0.37626 1.00000
  Ru6 Ru 0.29204 0.04161 0.37432 1.00000
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