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Na3Tb2PbO6

Alexandria ALEX

Alex-ID: agm004625596 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tb2PbO6
Alex-ID
agm004625596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.48
ų
Cell a
6.0045
Å
Cell b
6.0045
Å
Cell c
5.9970
Å
α angle
99.68
°
β angle
99.68
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tb2PbO6
Na
3.00 · 25.0%
Tb
2.00 · 16.7%
Pb
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-2.5675
eV/atom
Corrected total energy
-77.4898
eV
Raw total energy
-73.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1960
eV
DOS at Fermi level
4.6533
Total magnetisation
0.6603
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaTbO2 Na2PbO3 PbO

Computed at

2022-06-28 13:00:30.037043

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: agm004625596).

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 agm004625596
data_agm004625596
_cell_length_a     6.00452
_cell_length_b     6.00452
_cell_length_c     5.99698
_cell_angle_alpha  99.68035
_cell_angle_beta   99.68035
_cell_angle_gamma  119.93570
_cell_volume       176.47831
_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
  Na1 Na 0.16340 0.83660 0.50000 1.00000
  Na2 Na 0.83660 0.16340 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33322 0.66678 0.00000 1.00000
  Tb2 Tb 0.66678 0.33322 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92650 0.57973 0.78119 1.00000
  O2 O 0.72624 0.72624 0.22078 1.00000
  O3 O 0.07350 0.42027 0.21881 1.00000
  O4 O 0.57973 0.92650 0.78119 1.00000
  O5 O 0.27376 0.27376 0.77922 1.00000
  O6 O 0.42027 0.07350 0.21881 1.00000
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