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NbTcPbO6

Alexandria ALEX

Alex-ID: agm005069656 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NbTcPbO6
Alex-ID
agm005069656
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
248.80
ų
Cell a
5.0504
Å
Cell b
5.0504
Å
Cell c
9.7546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTcPbO6
Nb
2.00 · 11.1%
Tc
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-2.1369
eV/atom
Corrected total energy
-146.2511
eV
Raw total energy
-137.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1050
eV
DOS at Fermi level
7.6663
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Tc2PbO8 TcO2 Nb10Pb14O39 Nb4Pb3O13

Computed at

2022-12-17 23:22:50.972936

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: agm005069656).

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 agm005069656
data_agm005069656
_cell_length_a     5.05036
_cell_length_b     5.05036
_cell_length_c     9.75459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.80220
_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
  Nb1 Nb 0.50000 0.50000 0.83406 1.00000
  Nb2 Nb 0.00000 0.00000 0.33406 1.00000
  Tc1 Tc 0.50000 0.50000 0.16510 1.00000
  Tc2 Tc 0.00000 0.00000 0.66510 1.00000
  Pb1 Pb 0.50000 0.50000 0.48908 1.00000
  Pb2 Pb 0.00000 0.00000 0.98908 1.00000
  O1 O 0.16527 0.83473 0.50371 1.00000
  O2 O 0.83473 0.16527 0.50371 1.00000
  O3 O 0.33473 0.33473 0.00371 1.00000
  O4 O 0.66527 0.66527 0.00371 1.00000
  O5 O 0.24509 0.75491 0.20143 1.00000
  O6 O 0.75491 0.24509 0.20143 1.00000
  O7 O 0.25491 0.25491 0.70143 1.00000
  O8 O 0.74509 0.74509 0.70143 1.00000
  O9 O 0.76816 0.23184 0.80074 1.00000
  O10 O 0.23184 0.76816 0.80074 1.00000
  O11 O 0.73184 0.73184 0.30074 1.00000
  O12 O 0.26816 0.26816 0.30074 1.00000
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