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Y4Ti3PbO14

Alexandria ALEX

Alex-ID: agm020986497 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y4Ti3PbO14
Alex-ID
agm020986497
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.14
ų
Cell a
7.3299
Å
Cell b
7.3299
Å
Cell c
7.3299
Å
α angle
59.79
°
β angle
59.79
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ti3PbO14
Y
4.00 · 18.2%
Ti
3.00 · 13.6%
Pb
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-3.4450
eV/atom
Corrected total energy
-198.4498
eV
Raw total energy
-188.6178
eV

Electronic Structure

Indirect band gap
2.4917
eV
Direct band gap
2.4917
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

Y2Ti2O7 PbO2 Y2TiO5

Computed at

2024-12-07 14:15:53.247058

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: agm020986497).

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 agm020986497
data_agm020986497
_cell_length_a     7.32988
_cell_length_b     7.32988
_cell_length_c     7.32988
_cell_angle_alpha  59.78961
_cell_angle_beta   59.78961
_cell_angle_gamma  59.78961
_cell_volume       277.13824
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.62236 0.62236 0.62236 1.00000
  O2 O 0.37764 0.37764 0.37764 1.00000
  O3 O 0.90271 0.90271 0.36143 1.00000
  O4 O 0.90271 0.36143 0.90271 1.00000
  O5 O 0.36143 0.90271 0.90271 1.00000
  O6 O 0.31899 0.31899 0.91672 1.00000
  O7 O 0.31899 0.91672 0.31899 1.00000
  O8 O 0.91672 0.31899 0.31899 1.00000
  O9 O 0.09729 0.09729 0.63857 1.00000
  O10 O 0.09729 0.63857 0.09729 1.00000
  O11 O 0.63857 0.09729 0.09729 1.00000
  O12 O 0.68101 0.68101 0.08328 1.00000
  O13 O 0.68101 0.08328 0.68101 1.00000
  O14 O 0.08328 0.68101 0.68101 1.00000
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