Navigation

HEAS Data Platform · Materials Science Database

NbNi(PbO3)2

Alexandria ALEX

Alex-ID: agm004967945 · Space group: Cm (#8)

Basic Information

Formula
NbNi(PbO3)2
Alex-ID
agm004967945
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.13
ų
Cell a
5.7025
Å
Cell b
5.6920
Å
Cell c
5.6930
Å
α angle
119.70
°
β angle
119.93
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi(PbO3)2
Nb
1.00 · 10.0%
Ni
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-1.8388
eV/atom
Corrected total energy
-71.4075
eV
Raw total energy
-65.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.4438
Total magnetisation
1.8624
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Ni2PbO4 Pb3O4 NiO Nb10Pb14O39

Computed at

2022-07-30 23:58:06.106387

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: agm004967945).

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 agm004967945
data_agm004967945
_cell_length_a     5.70252
_cell_length_b     5.69202
_cell_length_c     5.69298
_cell_angle_alpha  119.69683
_cell_angle_beta   119.92830
_cell_angle_gamma  90.23718
_cell_volume       131.13246
_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 0.50437 0.50456 0.99958 1.00000
  Ni1 Ni 0.00053 0.00069 0.00003 1.00000
  Pb1 Pb 0.77419 0.25236 0.52055 1.00000
  Pb2 Pb 0.23705 0.75105 0.48361 1.00000
  O1 O 0.66242 0.74442 0.92068 1.00000
  O2 O 0.78529 0.80363 0.49101 1.00000
  O3 O 0.35593 0.25752 0.10000 1.00000
  O4 O 0.78744 0.29685 0.98546 1.00000
  O5 O 0.19697 0.20525 0.50777 1.00000
  O6 O 0.19479 0.68762 0.98927 1.00000
Get direct link