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Tc3Ru4

Alexandria ALEX

Alex-ID: agm005487409 · Space group: P6/mmm (#191)

Basic Information

Formula
Tc3Ru4
Alex-ID
agm005487409
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
103.33
ų
Cell a
4.9707
Å
Cell b
4.9707
Å
Cell c
4.8291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Ru4
Tc
3.00 · 42.9%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3290
eV/atom
Formation energy
0.2617
eV/atom
Corrected total energy
-66.3691
eV
Raw total energy
-66.3691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3591
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

TcRu TcRu3

Computed at

2023-03-18 02:33:10.854518

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: agm005487409).

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 agm005487409
data_agm005487409
_cell_length_a     4.97071
_cell_length_b     4.97071
_cell_length_c     4.82912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       103.33208
_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 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.25696 1.00000
  Ru2 Ru 0.00000 0.00000 0.74304 1.00000
  Ru3 Ru 0.66667 0.33333 0.50000 1.00000
  Ru4 Ru 0.33333 0.66667 0.50000 1.00000
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