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NaSrN

Alexandria ALEX

Alex-ID: agm005703175 · Space group: C2/m (#12)

Basic Information

Formula
NaSrN
Alex-ID
agm005703175
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.29
ų
Cell a
4.1029
Å
Cell b
4.1032
Å
Cell c
11.6025
Å
α angle
87.88
°
β angle
92.13
°
γ angle
109.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrN
Na
2.00 · 33.3%
Sr
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-24.0662
eV
Raw total energy
-24.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
2.9087
Total magnetisation
0.8547
μB

Additional Information

Prototype ID

ABC_2156_spg67

Decomposition

SrN Na

Computed at

2023-06-18 01:49:49.337371

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: agm005703175).

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 agm005703175
data_agm005703175
_cell_length_a     4.10289
_cell_length_b     4.10316
_cell_length_c     11.60252
_cell_angle_alpha  87.87907
_cell_angle_beta   92.12691
_cell_angle_gamma  109.17972
_cell_volume       184.29335
_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 0.37964 0.10322 0.33605 1.00000
  Na2 Na 0.86557 0.61733 0.55130 1.00000
  Sr1 Sr 0.42290 0.05995 0.82270 1.00000
  Sr2 Sr 0.82234 0.66059 0.06466 1.00000
  N1 N 0.98294 0.22057 0.94369 1.00000
  N2 N 0.26230 0.49997 0.94367 1.00000
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