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Na4Sr8N

Alexandria ALEX

Alex-ID: agm098097201 · Space group: Imm2 (#44)

Basic Information

Formula
Na4Sr8N
Alex-ID
agm098097201
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
572.73
ų
Cell a
5.4182
Å
Cell b
11.0416
Å
Cell c
11.0419
Å
α angle
64.86
°
β angle
75.95
°
γ angle
75.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr8N
Na
4.00 · 30.8%
Sr
8.00 · 61.5%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.0695
eV/atom
Corrected total energy
-27.6481
eV
Raw total energy
-27.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

NaSr3N Na Sr

Computed at

2025-06-17 19:50:26

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: agm098097201).

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 agm098097201
data_agm098097201
_cell_length_a     5.41821
_cell_length_b     11.04155
_cell_length_c     11.04189
_cell_angle_alpha  64.85723
_cell_angle_beta   75.95159
_cell_angle_gamma  75.94810
_cell_volume       572.72748
_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 0.07665 0.03895 0.03878 1.00000
  Na2 Na 0.90823 0.46396 0.95031 1.00000
  Na3 Na 0.07997 0.53526 0.53535 1.00000
  Na4 Na 0.90838 0.95017 0.46391 1.00000
  Sr1 Sr 0.43136 0.18454 0.18440 1.00000
  Sr2 Sr 0.25543 0.60488 0.11438 1.00000
  Sr3 Sr 0.41693 0.69814 0.69836 1.00000
  Sr4 Sr 0.25556 0.11411 0.60494 1.00000
  Sr5 Sr 0.57202 0.82943 0.25772 1.00000
  Sr6 Sr 0.73696 0.37835 0.37833 1.00000
  Sr7 Sr 0.57208 0.25786 0.82924 1.00000
  Sr8 Sr 0.71459 0.90051 0.90059 1.00000
  N1 N 0.57185 0.04383 0.04369 1.00000
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