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Tc2Ni3Ru2

Alexandria ALEX

Alex-ID: agm009634412 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Ni3Ru2
Alex-ID
agm009634412
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.59
ų
Cell a
5.7699
Å
Cell b
5.7699
Å
Cell c
6.4752
Å
α angle
69.74
°
β angle
69.74
°
γ angle
26.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ni3Ru2
Tc
2.00 · 28.6%
Ni
3.00 · 42.9%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-55.9502
eV
Raw total energy
-55.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
9.5023
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

Tc3Ni TcRu3 Ni

Computed at

2024-03-31 09:44:02

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: agm009634412).

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 agm009634412
data_agm009634412
_cell_length_a     5.76986
_cell_length_b     5.76986
_cell_length_c     6.47520
_cell_angle_alpha  69.74021
_cell_angle_beta   69.74021
_cell_angle_gamma  26.72481
_cell_volume       90.59413
_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 0.28790 0.28790 0.14838 1.00000
  Tc2 Tc 0.71210 0.71210 0.85162 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.42888 0.42888 0.72497 1.00000
  Ni3 Ni 0.57112 0.57112 0.27503 1.00000
  Ru1 Ru 0.14040 0.14040 0.56181 1.00000
  Ru2 Ru 0.85960 0.85960 0.43819 1.00000
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