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Tc3(Ir3Ru)4

Alexandria ALEX

Alex-ID: agm003376965 · Space group: Im-3 (#204)

Basic Information

Formula
Tc3(Ir3Ru)4
Alex-ID
agm003376965
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
399.67
ų
Cell a
8.0373
Å
Cell b
8.0373
Å
Cell c
8.0373
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3(Ir3Ru)4
Tc
3.00 · 15.8%
Ir
12.00 · 63.2%
Ru
4.00 · 21.1%

Energy & Stability

Energy above hull
0.9682
eV/atom
Formation energy
0.8358
eV/atom
Corrected total energy
-158.6537
eV
Raw total energy
-158.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7296
Total magnetisation
2.7205
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

IrRu Ir4Ru TcIr2

Computed at

2022-02-09 00:51:00.395034

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: agm003376965).

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 agm003376965
data_agm003376965
_cell_length_a     8.03727
_cell_length_b     8.03727
_cell_length_c     8.03727
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       399.67182
_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 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.63816 0.37261 0.73445 1.00000
  Ir2 Ir 0.36184 0.62739 0.26555 1.00000
  Ir3 Ir 0.36184 0.09629 0.73445 1.00000
  Ir4 Ir 0.37261 0.73445 0.63816 1.00000
  Ir5 Ir 0.73445 0.36184 0.09629 1.00000
  Ir6 Ir 0.26555 0.36184 0.62739 1.00000
  Ir7 Ir 0.09629 0.73445 0.36184 1.00000
  Ir8 Ir 0.26555 0.63816 0.90371 1.00000
  Ir9 Ir 0.63816 0.90371 0.26555 1.00000
  Ir10 Ir 0.62739 0.26555 0.36184 1.00000
  Ir11 Ir 0.73445 0.63816 0.37261 1.00000
  Ir12 Ir 0.90371 0.26555 0.63816 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.50000 0.00000 1.00000
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