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Ti2Pb2Cl2O5

Alexandria ALEX

Alex-ID: agm004487348 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ti2Pb2Cl2O5
Alex-ID
agm004487348
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.38
ų
Cell a
3.8329
Å
Cell b
3.8329
Å
Cell c
13.7728
Å
α angle
98.00
°
β angle
98.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Pb2Cl2O5
Ti
2.00 · 18.2%
Pb
2.00 · 18.2%
Cl
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-2.5794
eV/atom
Corrected total energy
-78.8782
eV
Raw total energy
-75.3667
eV

Electronic Structure

Indirect band gap
1.5619
eV
Direct band gap
2.1898
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

Pb2Cl2O TiO2

Computed at

2022-06-17 09:54:51.814443

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: agm004487348).

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 agm004487348
data_agm004487348
_cell_length_a     3.83291
_cell_length_b     3.83291
_cell_length_c     13.77281
_cell_angle_alpha  97.99854
_cell_angle_beta   97.99854
_cell_angle_gamma  90.00000
_cell_volume       198.38310
_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 0.06684 0.06684 0.13368 1.00000
  Ti2 Ti 0.93316 0.93316 0.86632 1.00000
  Pb1 Pb 0.35166 0.35166 0.70333 1.00000
  Pb2 Pb 0.64834 0.64834 0.29667 1.00000
  Cl1 Cl 0.19576 0.19576 0.39152 1.00000
  Cl2 Cl 0.80424 0.80424 0.60848 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.58589 0.08588 0.17177 1.00000
  O3 O 0.91411 0.41412 0.82823 1.00000
  O4 O 0.08589 0.58588 0.17177 1.00000
  O5 O 0.41411 0.91412 0.82823 1.00000
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