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SrLi4N2

Alexandria ALEX

Alex-ID: agm003216079 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrLi4N2
Alex-ID
agm003216079
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
198.38
ų
Cell a
13.8150
Å
Cell b
13.8150
Å
Cell c
13.8150
Å
α angle
164.08
°
β angle
164.08
°
γ angle
22.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi4N2
Sr
2.00 · 14.3%
N
4.00 · 28.6%
Li
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5428
eV/atom
Corrected total energy
-58.0983
eV
Raw total energy
-58.0983
eV

Electronic Structure

Indirect band gap
0.8930
eV
Direct band gap
1.1324
eV
DOS at Fermi level
-0.0554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_331_spg141

Decomposition

SrLi4N2

Computed at

2021-12-20 17:11:10

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: agm003216079).

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 agm003216079
data_agm003216079
_cell_length_a     13.81498
_cell_length_b     13.81498
_cell_length_c     13.81498
_cell_angle_alpha  164.07804
_cell_angle_beta   164.07804
_cell_angle_gamma  22.59072
_cell_volume       198.38438
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.81804 0.81804 0.00000 1.00000
  N2 N 0.56804 0.06804 0.50000 1.00000
  N3 N 0.93196 0.43196 0.50000 1.00000
  N4 N 0.18196 0.18196 0.00000 1.00000
  Li1 Li 0.85391 0.35391 0.50000 1.00000
  Li2 Li 0.10391 0.10391 0.00000 1.00000
  Li3 Li 0.17786 0.67786 0.50000 1.00000
  Li4 Li 0.42786 0.42786 0.00000 1.00000
  Li5 Li 0.57214 0.57214 0.00000 1.00000
  Li6 Li 0.89609 0.89609 0.00000 1.00000
  Li7 Li 0.64609 0.14609 0.50000 1.00000
  Li8 Li 0.32214 0.82214 0.50000 1.00000
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