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Ti2Nb(PbO3)3

Alexandria ALEX

Alex-ID: agm044650972 · Space group: Amm2 (#38)

Basic Information

Formula
Ti2Nb(PbO3)3
Alex-ID
agm044650972
Elements
4
Sites
15
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
197.42
ų
Cell a
4.0419
Å
Cell b
4.0419
Å
Cell c
12.0847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb(PbO3)3
Ti
2.00 · 13.3%
Nb
1.00 · 6.7%
Pb
3.00 · 20.0%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-2.5936
eV/atom
Corrected total energy
-120.5126
eV
Raw total energy
-114.1919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.4757
Total magnetisation
0.1363
μB

Additional Information

Prototype ID

AB2C3D9_45_spg123

Decomposition

Ti3PbO7 TiPbO3 Nb4Pb3O13 Pb

Computed at

2024-12-09 08:06:25.413663

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: agm044650972).

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 agm044650972
data_agm044650972
_cell_length_a     4.04192
_cell_length_b     4.04192
_cell_length_c     12.08470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.51802
_cell_volume       197.42150
_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 0.02730 0.97270 0.66452 1.00000
  Ti2 Ti 0.02730 0.97270 0.33548 1.00000
  Nb1 Nb 0.01258 0.98742 0.00000 1.00000
  Pb1 Pb 0.56639 0.43361 0.50000 1.00000
  Pb2 Pb 0.54867 0.45133 0.18330 1.00000
  Pb3 Pb 0.54867 0.45133 0.81670 1.00000
  O1 O 0.50520 0.00145 0.33339 1.00000
  O2 O 0.50855 0.99590 0.00000 1.00000
  O3 O 0.50520 0.00145 0.66661 1.00000
  O4 O 0.99849 0.00151 0.50000 1.00000
  O5 O 0.00134 0.99866 0.17067 1.00000
  O6 O 0.00134 0.99866 0.82933 1.00000
  O7 O 0.99855 0.49480 0.33339 1.00000
  O8 O 0.00410 0.49145 0.00000 1.00000
  O9 O 0.99855 0.49480 0.66661 1.00000
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