Tb3Nb2(PbO3)5

Alexandria ALEX

Alex-ID: agm009477577 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

Tb3Nb2(PbO3)5

Alex-ID

agm009477577

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

411.48

Å³

Cell a

13.4209

Cell b

13.4209

Cell c

13.4209

α angle

26.08

β angle

26.08

γ angle

26.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Nb2(PbO3)5

3.00 · 12.0%

2.00 · 8.0%

5.00 · 20.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.1515

eV/atom

Formation energy

-2.5787

eV/atom

Corrected total energy

-191.4180

Raw total energy

-180.8836

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0373

DOS at Fermi level

12.8433

Total magnetisation

0.6259

μB

Additional Information

Prototype ID

A2B3C5D15_2_spg160

Decomposition

Pb3O4 TbNbO4 Tb2O3 PbO

Computed at

2024-07-19 13:34:02.278598

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: agm009477577).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009477577
data_agm009477577
_cell_length_a     13.42089
_cell_length_b     13.42089
_cell_length_c     13.42089
_cell_angle_alpha  26.07617
_cell_angle_beta   26.07617
_cell_angle_gamma  26.07617
_cell_volume       411.47924
_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 0.39867 0.39867 0.39867 1.00000
  Tb2 Tb 0.99464 0.99464 0.99464 1.00000
  Tb3 Tb 0.59060 0.59060 0.59060 1.00000
  Nb1 Nb 0.19468 0.19468 0.19468 1.00000
  Nb2 Nb 0.79824 0.79824 0.79824 1.00000
  Pb1 Pb 0.27849 0.27849 0.27849 1.00000
  Pb2 Pb 0.88353 0.88353 0.88353 1.00000
  Pb3 Pb 0.48760 0.48760 0.48760 1.00000
  Pb4 Pb 0.07850 0.07850 0.07850 1.00000
  Pb5 Pb 0.67356 0.67356 0.67356 1.00000
  O1 O 0.37654 0.37654 0.93382 1.00000
  O2 O 0.99786 0.99786 0.51589 1.00000
  O3 O 0.61320 0.61320 0.10519 1.00000
  O4 O 0.19385 0.19385 0.72632 1.00000
  O5 O 0.78686 0.78686 0.32253 1.00000
  O6 O 0.37654 0.93382 0.37654 1.00000
  O7 O 0.99786 0.51589 0.99786 1.00000
  O8 O 0.61320 0.10519 0.61320 1.00000
  O9 O 0.19385 0.72632 0.19385 1.00000
  O10 O 0.78686 0.32253 0.78686 1.00000
  O11 O 0.93382 0.37654 0.37654 1.00000
  O12 O 0.51589 0.99786 0.99786 1.00000
  O13 O 0.10519 0.61320 0.61320 1.00000
  O14 O 0.72632 0.19385 0.19385 1.00000
  O15 O 0.32253 0.78686 0.78686 1.00000

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