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Ti3Ru

Alexandria ALEX

Alex-ID: agm002190801 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3Ru
Alex-ID
agm002190801
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.71
ų
Cell a
4.3442
Å
Cell b
5.5240
Å
Cell c
6.4631
Å
α angle
125.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ru
Ru
2.00 · 25.0%
Ti
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.3685
eV/atom
Corrected total energy
-68.8694
eV
Raw total energy
-68.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
7.8812
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_115_spg63

Decomposition

Ti4Ru Ti5Ru2

Computed at

2023-03-27 05:16:32.196128

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: agm002190801).

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 agm002190801
data_agm002190801
_cell_length_a     4.34421
_cell_length_b     5.52396
_cell_length_c     6.46309
_cell_angle_alpha  125.85395
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.70760
_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 0.25000 0.74255 0.37132 1.00000
  Ru2 Ru 0.75000 0.25745 0.62868 1.00000
  Ti1 Ti 0.75000 0.74916 0.14081 1.00000
  Ti2 Ti 0.75000 0.20851 0.10416 1.00000
  Ti3 Ti 0.75000 0.74904 0.60864 1.00000
  Ti4 Ti 0.25000 0.25084 0.85919 1.00000
  Ti5 Ti 0.25000 0.79149 0.89584 1.00000
  Ti6 Ti 0.25000 0.25096 0.39136 1.00000
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