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TcNiRu2

Alexandria ALEX

Alex-ID: agm002869331 · Space group: I-42d (#122)

Basic Information

Formula
TcNiRu2
Alex-ID
agm002869331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
154.51
ų
Cell a
5.4241
Å
Cell b
5.4241
Å
Cell c
6.5030
Å
α angle
65.35
°
β angle
65.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNiRu2
Ru
4.00 · 50.0%
Tc
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2305
eV/atom
Formation energy
1.1742
eV/atom
Corrected total energy
-60.0093
eV
Raw total energy
-60.0093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Tc3Ni TcRu3 Ni

Computed at

2017-03-17 16:11:01

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: agm002869331).

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 agm002869331
data_agm002869331
_cell_length_a     5.42413
_cell_length_b     5.42413
_cell_length_c     6.50301
_cell_angle_alpha  65.35165
_cell_angle_beta   65.35165
_cell_angle_gamma  90.00000
_cell_volume       154.50645
_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
  Ru1 Ru 0.61158 0.12500 0.25000 1.00000
  Ru2 Ru 0.13842 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.38842 0.75000 1.00000
  Ru4 Ru 0.87500 0.86158 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
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