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Ta2As2PbO9

Alexandria ALEX

Alex-ID: agm019909119 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Ta2As2PbO9
Alex-ID
agm019909119
Elements
4
Sites
14
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
199.61
ų
Cell a
12.6748
Å
Cell b
12.6390
Å
Cell c
4.0263
Å
α angle
81.35
°
β angle
80.35
°
γ angle
18.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2As2PbO9
Ta
2.00 · 14.3%
As
2.00 · 14.3%
Pb
1.00 · 7.1%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-2.4579
eV/atom
Corrected total energy
-115.7471
eV
Raw total energy
-109.4265
eV

Electronic Structure

Indirect band gap
2.2813
eV
Direct band gap
2.9238
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D9_0_spg139

Decomposition

As2O3 Ta2PbO6

Computed at

2024-10-31 21:04:42.950399

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: agm019909119).

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 agm019909119
data_agm019909119
_cell_length_a     12.67477
_cell_length_b     12.63897
_cell_length_c     4.02628
_cell_angle_alpha  81.35126
_cell_angle_beta   80.34533
_cell_angle_gamma  18.30341
_cell_volume       199.60908
_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 0.13420 0.03641 0.96359 1.00000
  Ta2 Ta 0.96359 0.86580 0.13420 1.00000
  As1 As 0.12277 0.45879 0.54121 1.00000
  As2 As 0.54121 0.87723 0.12277 1.00000
  Pb1 Pb 0.52214 0.47786 0.52214 1.00000
  O1 O 0.24573 0.07942 0.92058 1.00000
  O2 O 0.49413 0.34865 0.15820 1.00000
  O3 O 0.92058 0.75427 0.24573 1.00000
  O4 O 0.71003 0.78997 0.71003 1.00000
  O5 O 0.08901 0.91099 0.08901 1.00000
  O6 O 0.00098 0.84180 0.65135 1.00000
  O7 O 0.65135 0.50587 0.00098 1.00000
  O8 O 0.21003 0.28997 0.21003 1.00000
  O9 O 0.15820 0.99902 0.49413 1.00000
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