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Ta2Ti2Cd(PbO3)5

Alexandria ALEX

Alex-ID: agm010779513 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ta2Ti2Cd(PbO3)5
Alex-ID
agm010779513
Elements
5
Sites
25
Space group
Cm (#8)
Crystal system
monoclinic
Volume
374.15
ų
Cell a
6.2219
Å
Cell b
6.2219
Å
Cell c
12.1641
Å
α angle
83.61
°
β angle
83.61
°
γ angle
53.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti2Cd(PbO3)5
Ta
2.00 · 8.0%
Ti
2.00 · 8.0%
Cd
1.00 · 4.0%
Pb
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-2.5108
eV/atom
Corrected total energy
-196.1028
eV
Raw total energy
-185.5685
eV

Electronic Structure

Indirect band gap
2.2746
eV
Direct band gap
2.6614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5E15_4_spg8

Decomposition

Ta10Pb14O39 TiPbO3 CdO PbO

Computed at

2024-10-31 05:09:38.634951

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: agm010779513).

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 agm010779513
data_agm010779513
_cell_length_a     6.22186
_cell_length_b     6.22186
_cell_length_c     12.16413
_cell_angle_alpha  83.61224
_cell_angle_beta   83.61224
_cell_angle_gamma  53.20519
_cell_volume       374.15333
_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
  Ta1 Ta 0.70299 0.70299 0.89309 1.00000
  Ta2 Ta 0.91656 0.91656 0.30214 1.00000
  Ti1 Ti 0.11828 0.11828 0.68326 1.00000
  Ti2 Ti 0.51861 0.51861 0.49864 1.00000
  Cd1 Cd 0.34753 0.34753 0.08471 1.00000
  Pb1 Pb 0.05097 0.05097 0.97609 1.00000
  Pb2 Pb 0.44079 0.44079 0.78783 1.00000
  Pb3 Pb 0.84274 0.84274 0.59390 1.00000
  Pb4 Pb 0.24077 0.24077 0.38280 1.00000
  Pb5 Pb 0.65422 0.65422 0.17470 1.00000
  O1 O 0.66342 0.66342 0.42550 1.00000
  O2 O 0.26249 0.26249 0.60846 1.00000
  O3 O 0.85776 0.85776 0.80997 1.00000
  O4 O 0.51295 0.51295 0.97015 1.00000
  O5 O 0.06506 0.06506 0.21934 1.00000
  O6 O 0.58311 0.05543 0.22870 1.00000
  O7 O 0.17671 0.67161 0.41781 1.00000
  O8 O 0.77466 0.26997 0.61091 1.00000
  O9 O 0.37021 0.88441 0.80028 1.00000
  O10 O 0.96719 0.47852 0.00525 1.00000
  O11 O 0.05543 0.58311 0.22870 1.00000
  O12 O 0.67161 0.17671 0.41781 1.00000
  O13 O 0.26997 0.77466 0.61091 1.00000
  O14 O 0.88441 0.37021 0.80028 1.00000
  O15 O 0.47852 0.96719 0.00525 1.00000
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