Navigation

HEAS Data Platform · Materials Science Database

Nb3Pb3N5

Alexandria ALEX

Alex-ID: agm005291480 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nb3Pb3N5
Alex-ID
agm005291480
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
433.57
ų
Cell a
6.3654
Å
Cell b
8.0144
Å
Cell c
9.2209
Å
α angle
105.27
°
β angle
96.01
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Pb3N5
Nb
6.00 · 27.3%
Pb
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.3147
eV/atom
Formation energy
-0.4367
eV/atom
Corrected total energy
-171.8001
eV
Raw total energy
-171.8001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0574
eV
DOS at Fermi level
6.9946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_26_spg2

Decomposition

PbN2 Nb5N6 Pb

Computed at

2023-05-09 03:48:31.225020

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: agm005291480).

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 agm005291480
data_agm005291480
_cell_length_a     6.36543
_cell_length_b     8.01436
_cell_length_c     9.22087
_cell_angle_alpha  105.27181
_cell_angle_beta   96.00516
_cell_angle_gamma  103.81067
_cell_volume       433.57017
_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 0.92104 0.30243 0.96219 1.00000
  Nb2 Nb 0.07896 0.69757 0.03781 1.00000
  Nb3 Nb 0.67099 0.98744 0.62307 1.00000
  Nb4 Nb 0.32901 0.01256 0.37693 1.00000
  Nb5 Nb 0.09920 0.92301 0.71236 1.00000
  Nb6 Nb 0.90080 0.07699 0.28764 1.00000
  Pb1 Pb 0.74861 0.46060 0.51483 1.00000
  Pb2 Pb 0.25139 0.53940 0.48517 1.00000
  Pb3 Pb 0.51476 0.79242 0.87463 1.00000
  Pb4 Pb 0.48524 0.20758 0.12537 1.00000
  Pb5 Pb 0.52775 0.64986 0.21941 1.00000
  Pb6 Pb 0.47225 0.35014 0.78059 1.00000
  N1 N 0.96657 0.12864 0.77192 1.00000
  N2 N 0.03343 0.87136 0.22808 1.00000
  N3 N 0.81578 0.78991 0.58188 1.00000
  N4 N 0.18422 0.21009 0.41812 1.00000
  N5 N 0.79849 0.51662 0.96403 1.00000
  N6 N 0.20151 0.48338 0.03597 1.00000
  N7 N 0.32294 0.94629 0.56983 1.00000
  N8 N 0.67706 0.05371 0.43017 1.00000
  N9 N 0.13976 0.81198 0.87571 1.00000
  N10 N 0.86024 0.18802 0.12429 1.00000
Get direct link