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Nd4NbPb3O14

Alexandria ALEX

Alex-ID: agm020737014 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4NbPb3O14
Alex-ID
agm020737014
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
329.07
ų
Cell a
7.8238
Å
Cell b
7.8238
Å
Cell c
7.8238
Å
α angle
58.76
°
β angle
58.76
°
γ angle
58.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4NbPb3O14
Nd
4.00 · 18.2%
Nb
1.00 · 4.5%
Pb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-2.7672
eV/atom
Corrected total energy
-170.5782
eV
Raw total energy
-160.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

Nd3NbO7 Nd2Pb2O7 NdNbO4 PbO

Computed at

2025-02-07 13:46:14

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: agm020737014).

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 agm020737014
data_agm020737014
_cell_length_a     7.82382
_cell_length_b     7.82382
_cell_length_c     7.82382
_cell_angle_alpha  58.76246
_cell_angle_beta   58.76246
_cell_angle_gamma  58.76246
_cell_volume       329.07042
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.91924 0.91924 0.31734 1.00000
  O2 O 0.91924 0.31734 0.91924 1.00000
  O3 O 0.31734 0.91924 0.91924 1.00000
  O4 O 0.35105 0.35105 0.90816 1.00000
  O5 O 0.35105 0.90816 0.35105 1.00000
  O6 O 0.90816 0.35105 0.35105 1.00000
  O7 O 0.08076 0.08076 0.68266 1.00000
  O8 O 0.08076 0.68266 0.08076 1.00000
  O9 O 0.68266 0.08076 0.08076 1.00000
  O10 O 0.64895 0.64895 0.09184 1.00000
  O11 O 0.64895 0.09184 0.64895 1.00000
  O12 O 0.09184 0.64895 0.64895 1.00000
  O13 O 0.62626 0.62626 0.62626 1.00000
  O14 O 0.37374 0.37374 0.37374 1.00000
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