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Ti2VRu3

Alexandria ALEX

Alex-ID: agm041730002 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2VRu3
Alex-ID
agm041730002
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
171.46
ų
Cell a
4.3193
Å
Cell b
4.3193
Å
Cell c
10.6118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2VRu3
Ti
4.00 · 33.3%
V
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.5797
eV/atom
Corrected total energy
-112.4281
eV
Raw total energy
-112.4281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4391
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

V5Ru3 V3Ru5 TiRu

Computed at

2025-04-14 14:00:52

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: agm041730002).

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 agm041730002
data_agm041730002
_cell_length_a     4.31932
_cell_length_b     4.31932
_cell_length_c     10.61183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       171.45573
_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 0.50000 1.00000
  Ti2 Ti 0.33333 0.66667 0.16866 1.00000
  Ti3 Ti 0.66667 0.33333 0.83134 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  V1 V 0.33333 0.66667 0.66624 1.00000
  V2 V 0.66667 0.33333 0.33376 1.00000
  Ru1 Ru 0.33333 0.66667 0.41782 1.00000
  Ru2 Ru 0.66667 0.33333 0.08547 1.00000
  Ru3 Ru 0.00000 0.00000 0.74686 1.00000
  Ru4 Ru 0.00000 0.00000 0.25314 1.00000
  Ru5 Ru 0.33333 0.66667 0.91453 1.00000
  Ru6 Ru 0.66667 0.33333 0.58218 1.00000
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