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HEAS Data Platform · Materials Science Database

Ti2PbO5

Alexandria ALEX

Alex-ID: agm028065403 · Space group: C2/c (#15)

Basic Information

Formula
Ti2PbO5
Alex-ID
agm028065403
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.36
ų
Cell a
5.8614
Å
Cell b
5.8614
Å
Cell c
7.4645
Å
α angle
75.13
°
β angle
104.87
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2PbO5
Ti
4.00 · 25.0%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-3.0023
eV/atom
Corrected total energy
-136.6158
eV
Raw total energy
-129.5929
eV

Electronic Structure

Indirect band gap
2.1216
eV
Direct band gap
2.1858
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_75_spg2

Decomposition

Ti3PbO7 TiPbO3

Computed at

2024-12-04 04:21:46

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: agm028065403).

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 agm028065403
data_agm028065403
_cell_length_a     5.86140
_cell_length_b     5.86140
_cell_length_c     7.46454
_cell_angle_alpha  75.13289
_cell_angle_beta   104.86711
_cell_angle_gamma  74.82624
_cell_volume       224.35653
_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 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.68513 0.68513 0.25000 1.00000
  Ti4 Ti 0.31487 0.31487 0.75000 1.00000
  Pb1 Pb 0.31256 0.31256 0.25000 1.00000
  Pb2 Pb 0.68744 0.68744 0.75000 1.00000
  O1 O 0.05469 0.05469 0.25000 1.00000
  O2 O 0.94531 0.94531 0.75000 1.00000
  O3 O 0.70394 0.89250 0.40108 1.00000
  O4 O 0.29606 0.10750 0.59892 1.00000
  O5 O 0.89250 0.70394 0.09892 1.00000
  O6 O 0.10750 0.29606 0.90108 1.00000
  O7 O 0.36094 0.77416 0.09364 1.00000
  O8 O 0.63906 0.22584 0.90636 1.00000
  O9 O 0.77416 0.36094 0.40636 1.00000
  O10 O 0.22584 0.63906 0.59364 1.00000
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