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Tc3(IrRu2)2

Alexandria ALEX

Alex-ID: agm005686080 · Space group: P-1 (#2)

Basic Information

Formula
Tc3(IrRu2)2
Alex-ID
agm005686080
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.39
ų
Cell a
4.7570
Å
Cell b
8.4715
Å
Cell c
7.0035
Å
α angle
71.35
°
β angle
90.03
°
γ angle
73.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3(IrRu2)2
Tc
6.00 · 33.3%
Ir
4.00 · 22.2%
Ru
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.1248
eV/atom
Corrected total energy
-174.0927
eV
Raw total energy
-174.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
15.0688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

TcRu3 TcIr Ru

Computed at

2023-06-30 22:08:26.468743

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: agm005686080).

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 agm005686080
data_agm005686080
_cell_length_a     4.75704
_cell_length_b     8.47146
_cell_length_c     7.00347
_cell_angle_alpha  71.34729
_cell_angle_beta   90.02831
_cell_angle_gamma  73.69666
_cell_volume       255.38802
_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 0.11205 0.94372 0.69426 1.00000
  Tc2 Tc 0.44402 0.27712 0.02994 1.00000
  Tc3 Tc 0.88795 0.05628 0.30574 1.00000
  Tc4 Tc 0.55598 0.72288 0.97006 1.00000
  Tc5 Tc 0.22248 0.38805 0.64120 1.00000
  Tc6 Tc 0.77752 0.61195 0.35880 1.00000
  Ir1 Ir 0.22070 0.72322 0.47261 1.00000
  Ir2 Ir 0.33148 0.50165 0.24774 1.00000
  Ir3 Ir 0.77930 0.27678 0.52739 1.00000
  Ir4 Ir 0.66852 0.49835 0.75226 1.00000
  Ru1 Ru 0.55609 0.05270 0.80842 1.00000
  Ru2 Ru 0.00007 0.16666 0.91657 1.00000
  Ru3 Ru 0.44391 0.94730 0.19158 1.00000
  Ru4 Ru 0.99993 0.83334 0.08343 1.00000
  Ru5 Ru 0.66623 0.83547 0.58147 1.00000
  Ru6 Ru 0.89052 0.38705 0.13970 1.00000
  Ru7 Ru 0.33377 0.16453 0.41853 1.00000
  Ru8 Ru 0.10948 0.61295 0.86030 1.00000
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