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Sr2Nb3PbN6

Alexandria ALEX

Alex-ID: agm044491249 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Nb3PbN6
Alex-ID
agm044491249
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.43
ų
Cell a
5.6324
Å
Cell b
5.6324
Å
Cell c
6.3032
Å
α angle
81.49
°
β angle
81.49
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nb3PbN6
Sr
2.00 · 16.7%
Nb
3.00 · 25.0%
Pb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
-0.8259
eV/atom
Corrected total energy
-94.9225
eV
Raw total energy
-94.9225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SrN6 Nb5N6 Sr2NbN3 Pb

Computed at

2024-10-22 15:38:56.764507

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: agm044491249).

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 agm044491249
data_agm044491249
_cell_length_a     5.63235
_cell_length_b     5.63235
_cell_length_c     6.30324
_cell_angle_alpha  81.48924
_cell_angle_beta   81.48924
_cell_angle_gamma  119.98779
_cell_volume       165.43410
_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
  Sr1 Sr 0.66764 0.33236 0.00000 1.00000
  Sr2 Sr 0.33236 0.66764 0.00000 1.00000
  Nb1 Nb 0.83919 0.16081 0.50000 1.00000
  Nb2 Nb 0.16081 0.83919 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.56498 0.89613 0.30934 1.00000
  N2 N 0.76707 0.76707 0.69882 1.00000
  N3 N 0.43502 0.10387 0.69066 1.00000
  N4 N 0.89613 0.56498 0.30934 1.00000
  N5 N 0.23293 0.23293 0.30118 1.00000
  N6 N 0.10387 0.43502 0.69066 1.00000
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