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Tc3Ru2

Alexandria ALEX

Alex-ID: agm005408090 · Space group: R-3m (#166)

Basic Information

Formula
Tc3Ru2
Alex-ID
agm005408090
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
71.68
ų
Cell a
11.2784
Å
Cell b
11.2784
Å
Cell c
11.2784
Å
α angle
13.86
°
β angle
13.86
°
γ angle
13.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Ru2
Tc
3.00 · 60.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
0.0607
eV/atom
Corrected total energy
-49.3461
eV
Raw total energy
-49.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2768
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

TcRu Tc5Ru2

Computed at

2023-03-17 21:46:20.391402

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: agm005408090).

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 agm005408090
data_agm005408090
_cell_length_a     11.27838
_cell_length_b     11.27838
_cell_length_c     11.27838
_cell_angle_alpha  13.86362
_cell_angle_beta   13.86362
_cell_angle_gamma  13.86362
_cell_volume       71.68033
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.80057 0.80057 0.80057 1.00000
  Tc3 Tc 0.19943 0.19943 0.19943 1.00000
  Ru1 Ru 0.60079 0.60079 0.60079 1.00000
  Ru2 Ru 0.39921 0.39921 0.39921 1.00000
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