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Sr8Li6N

Alexandria ALEX

Alex-ID: agm072916992 · Space group: P-1 (#2)

Basic Information

Formula
Sr8Li6N
Alex-ID
agm072916992
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
545.55
ų
Cell a
6.8519
Å
Cell b
7.5970
Å
Cell c
10.4901
Å
α angle
89.65
°
β angle
88.48
°
γ angle
91.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Li6N
Sr
8.00 · 53.3%
Li
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-34.3551
eV
Raw total energy
-34.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_100_spg148

Decomposition

Sr2N Sr Li

Computed at

2024-10-06 19:28:00.967932

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: agm072916992).

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 agm072916992
data_agm072916992
_cell_length_a     6.85187
_cell_length_b     7.59704
_cell_length_c     10.49011
_cell_angle_alpha  89.65488
_cell_angle_beta   88.47839
_cell_angle_gamma  91.89601
_cell_volume       545.54677
_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 0.22182 0.85608 0.16268 1.00000
  Sr2 Sr 0.77818 0.14394 0.83733 1.00000
  Sr3 Sr 0.23206 0.89117 0.81636 1.00000
  Sr4 Sr 0.24866 0.18423 0.48039 1.00000
  Sr5 Sr 0.77150 0.69344 0.98541 1.00000
  Sr6 Sr 0.76793 0.10883 0.18365 1.00000
  Sr7 Sr 0.75135 0.81577 0.51961 1.00000
  Sr8 Sr 0.22850 0.30658 0.01459 1.00000
  Li1 Li 0.52785 0.51385 0.28648 1.00000
  Li2 Li 0.25509 0.67211 0.48950 1.00000
  Li3 Li 0.01909 0.49825 0.69546 1.00000
  Li4 Li 0.47215 0.48616 0.71352 1.00000
  Li5 Li 0.74491 0.32789 0.51050 1.00000
  Li6 Li 0.98093 0.50175 0.30454 1.00000
  N1 N 0.99998 0.99999 1.00000 1.00000
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