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Pa2TiRu3

Alexandria ALEX

Alex-ID: agm034793717 · Space group: R-3m (#166)

Basic Information

Formula
Pa2TiRu3
Alex-ID
agm034793717
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.76
ų
Cell a
5.0668
Å
Cell b
5.0668
Å
Cell c
5.0668
Å
α angle
68.66
°
β angle
68.66
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2TiRu3
Pa
2.00 · 33.3%
Ti
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.5250
eV/atom
Corrected total energy
-57.8701
eV
Raw total energy
-57.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TiRu PaRu

Computed at

2025-04-13 17:55:16

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: agm034793717).

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 agm034793717
data_agm034793717
_cell_length_a     5.06678
_cell_length_b     5.06678
_cell_length_c     5.06678
_cell_angle_alpha  68.66221
_cell_angle_beta   68.66221
_cell_angle_gamma  68.66221
_cell_volume       108.76331
_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
  Pa1 Pa 0.37226 0.37226 0.37226 1.00000
  Pa2 Pa 0.62774 0.62774 0.62774 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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