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Ti3NiRu2

Alexandria ALEX

Alex-ID: agm032134696 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3NiRu2
Alex-ID
agm032134696
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.26
ų
Cell a
6.8060
Å
Cell b
6.8060
Å
Cell c
3.0987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NiRu2
Ti
3.00 · 50.0%
Ni
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.5980
eV/atom
Corrected total energy
-51.6085
eV
Raw total energy
-51.6085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.9037
Total magnetisation
-0.0047
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

TiNi TiRu

Computed at

2025-04-13 17:53:54

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: agm032134696).

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 agm032134696
data_agm032134696
_cell_length_a     6.80595
_cell_length_b     6.80595
_cell_length_c     3.09865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06013
_cell_volume       86.25969
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.66540 0.33460 0.00000 1.00000
  Ti3 Ti 0.33460 0.66540 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.16509 0.83491 0.50000 1.00000
  Ru2 Ru 0.83491 0.16509 0.50000 1.00000
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