Navigation

HEAS Data Platform · Materials Science Database

Os3Pb3N5

Alexandria ALEX

Alex-ID: agm005252483 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Os3Pb3N5
Alex-ID
agm005252483
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.12
ų
Cell a
6.2132
Å
Cell b
7.5831
Å
Cell c
8.4291
Å
α angle
78.25
°
β angle
82.46
°
γ angle
86.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Pb3N5
Os
6.00 · 27.3%
Pb
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.4432
eV/atom
Formation energy
0.4020
eV/atom
Corrected total energy
-160.3099
eV
Raw total energy
-160.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0535
eV
DOS at Fermi level
9.3551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_55_spg2

Decomposition

PbN2 Os Pb

Computed at

2023-05-09 03:19:50.447132

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: agm005252483).

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 agm005252483
data_agm005252483
_cell_length_a     6.21324
_cell_length_b     7.58313
_cell_length_c     8.42905
_cell_angle_alpha  78.25367
_cell_angle_beta   82.46252
_cell_angle_gamma  86.09883
_cell_volume       385.11502
_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
  Os1 Os 0.09285 0.70302 0.96166 1.00000
  Os2 Os 0.90715 0.29698 0.03834 1.00000
  Os3 Os 0.34415 0.04705 0.60669 1.00000
  Os4 Os 0.65585 0.95295 0.39331 1.00000
  Os5 Os 0.91952 0.07606 0.69921 1.00000
  Os6 Os 0.08048 0.92394 0.30079 1.00000
  Pb1 Pb 0.21869 0.51846 0.59976 1.00000
  Pb2 Pb 0.78131 0.48154 0.40024 1.00000
  Pb3 Pb 0.36835 0.18012 0.91407 1.00000
  Pb4 Pb 0.63165 0.81988 0.08593 1.00000
  Pb5 Pb 0.35191 0.40736 0.18547 1.00000
  Pb6 Pb 0.64809 0.59264 0.81453 1.00000
  N1 N 0.14616 0.88521 0.76641 1.00000
  N2 N 0.85384 0.11479 0.23359 1.00000
  N3 N 0.10398 0.23149 0.53976 1.00000
  N4 N 0.89602 0.76851 0.46024 1.00000
  N5 N 0.02276 0.50424 0.85012 1.00000
  N6 N 0.97724 0.49576 0.14988 1.00000
  N7 N 0.65612 0.04685 0.60870 1.00000
  N8 N 0.34388 0.95315 0.39130 1.00000
  N9 N 0.85475 0.16002 0.88620 1.00000
  N10 N 0.14525 0.83998 0.11380 1.00000
Get direct link