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TaGa(PbO3)2

Alexandria ALEX

Alex-ID: agm066403292 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
TaGa(PbO3)2
Alex-ID
agm066403292
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
130.15
ų
Cell a
5.6935
Å
Cell b
5.6935
Å
Cell c
5.6935
Å
α angle
59.88
°
β angle
59.88
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGa(PbO3)2
Ta
1.00 · 10.0%
Ga
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-2.3261
eV/atom
Corrected total energy
-75.3087
eV
Raw total energy
-71.0949
eV

Electronic Structure

Indirect band gap
3.2449
eV
Direct band gap
3.4001
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ta10Pb14O39 Ga2PbO4 PbO

Computed at

2024-10-28 14:24:19

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: agm066403292).

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 agm066403292
data_agm066403292
_cell_length_a     5.69353
_cell_length_b     5.69353
_cell_length_c     5.69353
_cell_angle_alpha  59.88018
_cell_angle_beta   59.88018
_cell_angle_gamma  59.88018
_cell_volume       130.15072
_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 0.31487 0.31487 0.31487 1.00000
  Ga1 Ga 0.81356 0.81356 0.81356 1.00000
  Pb1 Pb 0.55187 0.55187 0.55187 1.00000
  Pb2 Pb 0.05459 0.05459 0.05459 1.00000
  O1 O 0.04461 0.57526 0.09576 1.00000
  O2 O 0.57526 0.09576 0.04461 1.00000
  O3 O 0.09576 0.04461 0.57526 1.00000
  O4 O 0.07992 0.53976 0.59649 1.00000
  O5 O 0.53976 0.59649 0.07992 1.00000
  O6 O 0.59649 0.07992 0.53976 1.00000
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