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Sr7LiN2

Alexandria ALEX

Alex-ID: agm003508686 · Space group: Cmmm (#65)

Basic Information

Formula
Sr7LiN2
Alex-ID
agm003508686
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
382.96
ų
Cell a
4.3069
Å
Cell b
10.6180
Å
Cell c
10.6180
Å
α angle
127.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7LiN2
Sr
7.00 · 70.0%
Li
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.2812
eV/atom
Corrected total energy
-32.4572
eV
Raw total energy
-32.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2976
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C7_230_spg65

Decomposition

Sr2N Sr Li

Computed at

2022-03-13 04:56:08.388994

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: agm003508686).

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 agm003508686
data_agm003508686
_cell_length_a     4.30687
_cell_length_b     10.61797
_cell_length_c     10.61800
_cell_angle_alpha  127.93666
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.95993
_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 0.00000 0.70375 0.29625 1.00000
  Sr2 Sr 0.00000 0.29625 0.70375 1.00000
  Sr3 Sr 0.50000 0.10012 0.35665 1.00000
  Sr4 Sr 0.50000 0.89988 0.64335 1.00000
  Sr5 Sr 0.50000 0.35665 0.10013 1.00000
  Sr6 Sr 0.50000 0.64335 0.89987 1.00000
  Sr7 Sr 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.63352 0.36648 1.00000
  N2 N 0.50000 0.36648 0.63352 1.00000
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