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Na5Sr4N

Alexandria ALEX

Alex-ID: agm003657504 · Space group: C2/m (#12)

Basic Information

Formula
Na5Sr4N
Alex-ID
agm003657504
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.84
ų
Cell a
3.9113
Å
Cell b
10.9925
Å
Cell c
9.4788
Å
α angle
99.68
°
β angle
101.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sr4N
Na
5.00 · 50.0%
Sr
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.1400
eV/atom
Corrected total energy
-22.7057
eV
Raw total energy
-22.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
6.5544
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

NaSr3N Na Sr

Computed at

2022-04-07 15:50:08.296801

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: agm003657504).

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 agm003657504
data_agm003657504
_cell_length_a     3.91132
_cell_length_b     10.99254
_cell_length_c     9.47881
_cell_angle_alpha  99.68290
_cell_angle_beta   101.90673
_cell_angle_gamma  90.00000
_cell_volume       392.84075
_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 0.82339 0.61129 0.64678 1.00000
  Na2 Na 0.82696 0.28916 0.65392 1.00000
  Na3 Na 0.17304 0.71084 0.34608 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.17661 0.38871 0.35322 1.00000
  Sr1 Sr 0.35322 0.95944 0.70645 1.00000
  Sr2 Sr 0.99923 0.83853 0.99845 1.00000
  Sr3 Sr 0.64678 0.04056 0.29355 1.00000
  Sr4 Sr 0.00077 0.16147 0.00155 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
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