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NbPbO3

Alexandria ALEX

Alex-ID: agm005774316 · Space group: C2/m (#12)

Basic Information

Formula
NbPbO3
Alex-ID
agm005774316
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.51
ų
Cell a
2.9889
Å
Cell b
7.6954
Å
Cell c
7.4245
Å
α angle
89.41
°
β angle
90.00
°
γ angle
101.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPbO3
Nb
2.00 · 20.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2244
eV/atom
Formation energy
-2.2646
eV/atom
Corrected total energy
-79.9517
eV
Raw total energy
-75.7379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
3.2325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg12

Decomposition

Nb2PbO6 Pb

Computed at

2023-07-05 07:33:39.045660

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: agm005774316).

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 agm005774316
data_agm005774316
_cell_length_a     2.98892
_cell_length_b     7.69536
_cell_length_c     7.42454
_cell_angle_alpha  89.40908
_cell_angle_beta   90.00000
_cell_angle_gamma  101.19814
_cell_volume       167.51004
_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 0.41537 0.83075 0.27527 1.00000
  Nb2 Nb 0.58463 0.16925 0.72473 1.00000
  Pb1 Pb 0.16544 0.33087 0.24436 1.00000
  Pb2 Pb 0.83456 0.66913 0.75564 1.00000
  O1 O 0.00992 0.01985 0.24542 1.00000
  O2 O 0.99008 0.98015 0.75458 1.00000
  O3 O 0.64926 0.29853 0.92677 1.00000
  O4 O 0.35074 0.70147 0.07323 1.00000
  O5 O 0.85599 0.71197 0.43052 1.00000
  O6 O 0.14401 0.28803 0.56948 1.00000
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