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Sr4N3

Alexandria ALEX

Alex-ID: agm005486264 · Space group: C2/m (#12)

Basic Information

Formula
Sr4N3
Alex-ID
agm005486264
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.48
ų
Cell a
3.8761
Å
Cell b
6.5382
Å
Cell c
7.1431
Å
α angle
115.07
°
β angle
105.68
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4N3
Sr
4.00 · 57.1%
N
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-0.5539
eV/atom
Corrected total energy
-34.4928
eV
Raw total energy
-34.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.8972
Total magnetisation
1.0517
μB

Additional Information

Prototype ID

A3B4_0_spg12

Decomposition

SrN Sr2N

Computed at

2023-03-18 00:44:15.614671

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: agm005486264).

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 agm005486264
data_agm005486264
_cell_length_a     3.87612
_cell_length_b     6.53815
_cell_length_c     7.14307
_cell_angle_alpha  115.06872
_cell_angle_beta   105.67833
_cell_angle_gamma  90.05084
_cell_volume       156.48345
_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
  Sr1 Sr 0.14928 0.01157 0.88956 1.00000
  Sr2 Sr 0.64289 0.45553 0.87594 1.00000
  Sr3 Sr 0.41595 0.89300 0.41987 1.00000
  Sr4 Sr 0.92234 0.44906 0.43350 1.00000
  N1 N 0.00259 0.15953 0.59258 1.00000
  N2 N 0.28262 0.45228 0.15471 1.00000
  N3 N 0.56263 0.74504 0.71685 1.00000
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