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Li2TiPbO4

Alexandria ALEX

Alex-ID: agm004852228 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Li2TiPbO4
Alex-ID
agm004852228
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
216.65
ų
Cell a
5.4239
Å
Cell b
5.2201
Å
Cell c
7.6520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TiPbO4
Li
4.00 · 25.0%
Ti
2.00 · 12.5%
Pb
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-2.5582
eV/atom
Corrected total energy
-111.4586
eV
Raw total energy
-105.8403
eV

Electronic Structure

Indirect band gap
3.5282
eV
Direct band gap
3.6029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_244_spg4

Decomposition

Li2TiO3 PbO

Computed at

2022-07-16 21:07:59.354655

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: agm004852228).

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 agm004852228
data_agm004852228
_cell_length_a     5.42386
_cell_length_b     5.22012
_cell_length_c     7.65201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.65277
_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
  Li1 Li 0.49431 0.32136 0.25353 1.00000
  Li2 Li 0.49431 0.32136 0.74647 1.00000
  Li3 Li 0.99431 0.67864 0.75353 1.00000
  Li4 Li 0.99431 0.67864 0.24647 1.00000
  Ti1 Ti 0.50462 0.79075 0.50000 1.00000
  Ti2 Ti 0.00462 0.20925 0.00000 1.00000
  Pb1 Pb 0.95094 0.24308 0.50000 1.00000
  Pb2 Pb 0.45094 0.75692 0.00000 1.00000
  O1 O 0.33296 0.30340 0.00000 1.00000
  O2 O 0.83296 0.69660 0.50000 1.00000
  O3 O 0.52117 0.14658 0.50000 1.00000
  O4 O 0.02117 0.85342 0.00000 1.00000
  O5 O 0.35082 0.66855 0.69553 1.00000
  O6 O 0.85082 0.33145 0.19553 1.00000
  O7 O 0.85082 0.33145 0.80447 1.00000
  O8 O 0.35082 0.66855 0.30447 1.00000
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