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La4Ti3PbO14

Alexandria ALEX

Alex-ID: agm020842467 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Ti3PbO14
Alex-ID
agm020842467
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
301.58
ų
Cell a
7.5304
Å
Cell b
7.5304
Å
Cell c
7.5304
Å
α angle
59.95
°
β angle
59.95
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ti3PbO14
La
4.00 · 18.2%
Ti
3.00 · 13.6%
Pb
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-3.4400
eV/atom
Corrected total energy
-192.1967
eV
Raw total energy
-182.3646
eV

Electronic Structure

Indirect band gap
2.3456
eV
Direct band gap
2.3705
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

La2Ti2O7 La2Pb2O7

Computed at

2024-12-07 13:54:53.892264

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: agm020842467).

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 agm020842467
data_agm020842467
_cell_length_a     7.53037
_cell_length_b     7.53037
_cell_length_c     7.53037
_cell_angle_alpha  59.94583
_cell_angle_beta   59.94583
_cell_angle_gamma  59.94583
_cell_volume       301.57784
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 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 0.62386 0.62386 0.62386 1.00000
  O2 O 0.37614 0.37614 0.37614 1.00000
  O3 O 0.91212 0.91212 0.35229 1.00000
  O4 O 0.91212 0.35229 0.91212 1.00000
  O5 O 0.35229 0.91212 0.91212 1.00000
  O6 O 0.31564 0.31564 0.92423 1.00000
  O7 O 0.31564 0.92423 0.31564 1.00000
  O8 O 0.92423 0.31564 0.31564 1.00000
  O9 O 0.08788 0.08788 0.64771 1.00000
  O10 O 0.08788 0.64771 0.08788 1.00000
  O11 O 0.64771 0.08788 0.08788 1.00000
  O12 O 0.68436 0.68436 0.07577 1.00000
  O13 O 0.68436 0.07577 0.68436 1.00000
  O14 O 0.07577 0.68436 0.68436 1.00000
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