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Tc2Ru

Alexandria ALEX

Alex-ID: agm005470099 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tc2Ru
Alex-ID
agm005470099
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
89.16
ų
Cell a
12.2440
Å
Cell b
12.2440
Å
Cell c
12.2440
Å
α angle
167.27
°
β angle
167.27
°
γ angle
18.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ru
Tc
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3173
eV/atom
Formation energy
0.2643
eV/atom
Corrected total energy
-58.4297
eV
Raw total energy
-58.4297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.3887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

TcRu Tc5Ru2

Computed at

2023-03-22 00:54:22.664539

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: agm005470099).

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 agm005470099
data_agm005470099
_cell_length_a     12.24402
_cell_length_b     12.24402
_cell_length_c     12.24402
_cell_angle_alpha  167.26705
_cell_angle_beta   167.26705
_cell_angle_gamma  18.04456
_cell_volume       89.16404
_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 0.57864 0.57864 0.00000 1.00000
  Tc2 Tc 0.42136 0.42136 0.00000 1.00000
  Tc3 Tc 0.32864 0.82864 0.50000 1.00000
  Tc4 Tc 0.17136 0.67136 0.50000 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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