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Tb2PbO6

Alexandria ALEX

Alex-ID: agm097346969 · Space group: P1 (#1)

Basic Information

Formula
Tb2PbO6
Alex-ID
agm097346969
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.76
ų
Cell a
3.9348
Å
Cell b
3.9388
Å
Cell c
8.9050
Å
α angle
76.29
°
β angle
82.02
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PbO6
Tb
2.00 · 22.2%
Pb
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-2.6165
eV/atom
Corrected total energy
-66.2710
eV
Raw total energy
-62.0573
eV

Electronic Structure

Indirect band gap
0.8003
eV
Direct band gap
1.0101
eV
DOS at Fermi level
-0.0800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2227_spg2

Decomposition

PbO2 TbO2

Computed at

2025-04-07 04:50:09

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: agm097346969).

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 agm097346969
data_agm097346969
_cell_length_a     3.93480
_cell_length_b     3.93885
_cell_length_c     8.90503
_cell_angle_alpha  76.29005
_cell_angle_beta   82.02400
_cell_angle_gamma  89.15859
_cell_volume       132.76210
_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
  Tb1 Tb 0.84648 0.09007 0.04589 1.00000
  Tb2 Tb 0.09277 0.48659 0.45289 1.00000
  Pb1 Pb 0.49059 0.76200 0.75014 1.00000
  O1 O 0.79231 0.63917 0.95296 1.00000
  O2 O 0.56028 0.48465 0.55080 1.00000
  O3 O 0.37014 0.19228 0.87640 1.00000
  O4 O 0.28314 0.86538 0.20741 1.00000
  O5 O 0.03551 0.90374 0.62388 1.00000
  O6 O 0.02878 0.07612 0.28962 1.00000
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