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LiTiPb2O5

Alexandria ALEX

Alex-ID: agm005149766 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTiPb2O5
Alex-ID
agm005149766
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
241.91
ų
Cell a
3.2155
Å
Cell b
6.9097
Å
Cell c
11.1950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiPb2O5
Li
2.00 · 11.1%
Ti
2.00 · 11.1%
Pb
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-2.1281
eV/atom
Corrected total energy
-122.3387
eV
Raw total energy
-115.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_288_spg36

Decomposition

TiPbO3 Li2TiO3 Pb3O4

Computed at

2023-01-09 15:30:43.632900

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: agm005149766).

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 agm005149766
data_agm005149766
_cell_length_a     3.21551
_cell_length_b     6.90971
_cell_length_c     11.19497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45495
_cell_volume       241.90559
_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 0.55537 0.11075 0.93368 1.00000
  Li2 Li 0.44463 0.88925 0.43368 1.00000
  Ti1 Ti 0.79629 0.59257 0.53163 1.00000
  Ti2 Ti 0.20371 0.40743 0.03163 1.00000
  Pb1 Pb 0.86167 0.72335 0.81996 1.00000
  Pb2 Pb 0.08247 0.16494 0.65016 1.00000
  Pb3 Pb 0.13833 0.27665 0.31996 1.00000
  Pb4 Pb 0.91753 0.83506 0.15016 1.00000
  O1 O 0.36275 0.72551 0.00163 1.00000
  O2 O 0.70273 0.40547 0.92572 1.00000
  O3 O 0.50074 0.00147 0.77144 1.00000
  O4 O 0.27344 0.54689 0.65415 1.00000
  O5 O 0.93230 0.86459 0.53559 1.00000
  O6 O 0.63725 0.27449 0.50163 1.00000
  O7 O 0.29727 0.59453 0.42572 1.00000
  O8 O 0.49926 0.99853 0.27144 1.00000
  O9 O 0.72656 0.45311 0.15415 1.00000
  O10 O 0.06770 0.13541 0.03559 1.00000
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