Navigation

HEAS Data Platform · Materials Science Database

Na3OsN3

Alexandria ALEX

Alex-ID: agm005901064 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Na3OsN3
Alex-ID
agm005901064
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.54
ų
Cell a
6.2276
Å
Cell b
6.2276
Å
Cell c
6.6552
Å
α angle
90.19
°
β angle
90.19
°
γ angle
107.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3OsN3
Na
6.00 · 42.9%
Os
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-81.7066
eV
Raw total energy
-81.7066
eV

Electronic Structure

Indirect band gap
2.1019
eV
Direct band gap
2.1109
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_93_spg12

Decomposition

Na3OsN3

Computed at

2023-08-06 11:30:20.986143

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: agm005901064).

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 agm005901064
data_agm005901064
_cell_length_a     6.22759
_cell_length_b     6.22759
_cell_length_c     6.65522
_cell_angle_alpha  90.19202
_cell_angle_beta   90.19201
_cell_angle_gamma  107.94787
_cell_volume       245.54473
_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
  Na1 Na 0.67673 0.67673 0.74860 1.00000
  Na2 Na 0.19722 0.80278 0.50000 1.00000
  Na3 Na 0.80278 0.19722 0.50000 1.00000
  Na4 Na 0.80273 0.19727 0.00000 1.00000
  Na5 Na 0.19727 0.80273 1.00000 1.00000
  Na6 Na 0.32327 0.32327 0.25140 1.00000
  Os1 Os 0.74342 0.74342 0.24976 1.00000
  Os2 Os 0.25658 0.25658 0.75024 1.00000
  N1 N 0.01397 0.01397 0.75074 1.00000
  N2 N 0.77497 0.47031 0.25107 1.00000
  N3 N 0.47031 0.77497 0.25107 1.00000
  N4 N 0.52969 0.22503 0.74893 1.00000
  N5 N 0.22503 0.52969 0.74893 1.00000
  N6 N 0.98603 0.98603 0.24926 1.00000
Get direct link