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Sr8Li2N

Alexandria ALEX

Alex-ID: agm003532016 · Space group: C2/m (#12)

Basic Information

Formula
Sr8Li2N
Alex-ID
agm003532016
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.34
ų
Cell a
6.8061
Å
Cell b
7.4611
Å
Cell c
10.5614
Å
α angle
111.44
°
β angle
108.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Li2N
Sr
8.00 · 72.7%
Li
2.00 · 18.2%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-25.2768
eV
Raw total energy
-25.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2948
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Sr2N Sr Li

Computed at

2022-04-25 17:45:36.404642

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: agm003532016).

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 agm003532016
data_agm003532016
_cell_length_a     6.80608
_cell_length_b     7.46113
_cell_length_c     10.56141
_cell_angle_alpha  111.43939
_cell_angle_beta   108.79690
_cell_angle_gamma  90.00000
_cell_volume       468.34363
_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 0.42374 0.64110 0.84747 1.00000
  Sr2 Sr 0.61783 0.95053 0.23566 1.00000
  Sr3 Sr 0.78647 0.71394 0.57295 1.00000
  Sr4 Sr 0.98907 0.23557 0.97814 1.00000
  Sr5 Sr 0.21353 0.28606 0.42705 1.00000
  Sr6 Sr 0.38217 0.04947 0.76434 1.00000
  Sr7 Sr 0.57626 0.35890 0.15253 1.00000
  Sr8 Sr 0.01093 0.76443 0.02187 1.00000
  Li1 Li 0.82403 0.28385 0.64806 1.00000
  Li2 Li 0.17597 0.71615 0.35194 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
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