Navigation

HEAS Data Platform · Materials Science Database

TiRu(PbO3)2

Alexandria ALEX

Alex-ID: agm004965601 · Space group: R-3m (#166)

Basic Information

Formula
TiRu(PbO3)2
Alex-ID
agm004965601
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.37
ų
Cell a
5.7534
Å
Cell b
5.7534
Å
Cell c
9.9334
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiRu(PbO3)2
Ti
2.00 · 10.0%
Ru
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-1.9776
eV/atom
Corrected total energy
-148.2248
eV
Raw total energy
-139.7973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5902
Total magnetisation
4.0620
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Ru4Pb4O13 TiPbO3 Ru PbO

Computed at

2022-07-31 11:27:46.306288

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: agm004965601).

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 agm004965601
data_agm004965601
_cell_length_a     5.75341
_cell_length_b     5.75341
_cell_length_c     9.93345
_cell_angle_alpha  73.16612
_cell_angle_beta   73.16612
_cell_angle_gamma  60.00000
_cell_volume       268.36849
_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 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.59091 0.59091 0.22725 1.00000
  Ru2 Ru 0.40909 0.40909 0.77275 1.00000
  Pb1 Pb 0.88032 0.88032 0.35903 1.00000
  Pb2 Pb 0.11968 0.11968 0.64097 1.00000
  Pb3 Pb 0.72507 0.72507 0.82480 1.00000
  Pb4 Pb 0.27493 0.27493 0.17520 1.00000
  O1 O 0.86014 0.38646 0.36695 1.00000
  O2 O 0.38646 0.86014 0.36695 1.00000
  O3 O 0.38646 0.38646 0.36695 1.00000
  O4 O 0.13986 0.61354 0.63305 1.00000
  O5 O 0.61354 0.13986 0.63305 1.00000
  O6 O 0.61354 0.61354 0.63305 1.00000
  O7 O 0.72037 0.20189 0.87585 1.00000
  O8 O 0.20189 0.72037 0.87585 1.00000
  O9 O 0.20189 0.20189 0.87585 1.00000
  O10 O 0.27963 0.79811 0.12415 1.00000
  O11 O 0.79811 0.27963 0.12415 1.00000
  O12 O 0.79811 0.79811 0.12415 1.00000
Get direct link