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Ta2Pb2O7

Alexandria ALEX

Alex-ID: agm003317751 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta2Pb2O7
Alex-ID
agm003317751
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.32
ų
Cell a
5.5427
Å
Cell b
5.8179
Å
Cell c
5.8179
Å
α angle
92.14
°
β angle
94.43
°
γ angle
94.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Pb2O7
Ta
2.00 · 18.2%
Pb
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-2.6531
eV/atom
Corrected total energy
-95.0135
eV
Raw total energy
-90.0975
eV

Electronic Structure

Indirect band gap
2.9451
eV
Direct band gap
3.2776
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_125_spg12

Decomposition

Ta10Pb14O39 Ta4Pb3O13

Computed at

2022-01-22 12:31:05.014430

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: agm003317751).

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 agm003317751
data_agm003317751
_cell_length_a     5.54271
_cell_length_b     5.81789
_cell_length_c     5.81789
_cell_angle_alpha  92.13970
_cell_angle_beta   94.42543
_cell_angle_gamma  94.42543
_cell_volume       186.31500
_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 0.46960 0.23858 0.23858 1.00000
  Ta2 Ta 0.53040 0.76142 0.76142 1.00000
  Pb1 Pb 1.00000 0.27903 0.72097 1.00000
  Pb2 Pb 0.00000 0.72097 0.27903 1.00000
  O1 O 0.72141 0.89195 0.54801 1.00000
  O2 O 0.27859 0.45199 0.10805 1.00000
  O3 O 0.27859 0.10805 0.45199 1.00000
  O4 O 0.72141 0.54801 0.89195 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.23788 0.61595 0.61595 1.00000
  O7 O 0.76212 0.38405 0.38405 1.00000
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