Navigation

HEAS Data Platform · Materials Science Database

NaSr6N2

Alexandria ALEX

Alex-ID: agm003498652 · Space group: C2/m (#12)

Basic Information

Formula
NaSr6N2
Alex-ID
agm003498652
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.06
ų
Cell a
4.4043
Å
Cell b
8.0969
Å
Cell c
10.7595
Å
α angle
98.30
°
β angle
90.00
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr6N2
Na
1.00 · 11.1%
Sr
6.00 · 66.7%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.3361
eV/atom
Corrected total energy
-30.3859
eV
Raw total energy
-30.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8367
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

NaSr3N Sr2N Sr

Computed at

2022-03-10 08:34:42.274536

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: agm003498652).

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 agm003498652
data_agm003498652
_cell_length_a     4.40435
_cell_length_b     8.09689
_cell_length_c     10.75949
_cell_angle_alpha  98.30212
_cell_angle_beta   90.00000
_cell_angle_gamma  105.78198
_cell_volume       365.05535
_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 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.90459 0.80919 0.79903 1.00000
  Sr2 Sr 0.80990 0.61981 0.09798 1.00000
  Sr3 Sr 0.19010 0.38019 0.90202 1.00000
  Sr4 Sr 0.68530 0.37059 0.63090 1.00000
  Sr5 Sr 0.31470 0.62941 0.36910 1.00000
  Sr6 Sr 0.09541 0.19081 0.20097 1.00000
  N1 N 0.76049 0.52097 0.85008 1.00000
  N2 N 0.23951 0.47903 0.14992 1.00000
Get direct link