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LiSeN

Alexandria ALEX

Alex-ID: agm005608958 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiSeN
Alex-ID
agm005608958
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
275.47
ų
Cell a
4.3459
Å
Cell b
5.4245
Å
Cell c
11.7870
Å
α angle
82.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSeN
Li
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.6281
eV/atom
Corrected total energy
-60.9647
eV
Raw total energy
-60.9646
eV

Electronic Structure

Indirect band gap
0.2320
eV
Direct band gap
0.8262
eV
DOS at Fermi level
2.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10957_spg14

Decomposition

Li2SeN2 Se2N Li2Se

Computed at

2023-06-17 19:31:31.794104

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: agm005608958).

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 agm005608958
data_agm005608958
_cell_length_a     4.34593
_cell_length_b     5.42448
_cell_length_c     11.78702
_cell_angle_alpha  82.45705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.46768
_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
  Li1 Li 0.74767 0.35313 0.57930 1.00000
  Li2 Li 0.24767 0.14687 0.42070 1.00000
  Li3 Li 0.25233 0.64687 0.42070 1.00000
  Li4 Li 0.75233 0.85313 0.57930 1.00000
  Se1 Se 0.72802 0.41454 0.35442 1.00000
  Se2 Se 0.22802 0.08546 0.64558 1.00000
  Se3 Se 0.27198 0.58546 0.64558 1.00000
  Se4 Se 0.77198 0.91454 0.35442 1.00000
  N1 N 0.56046 0.02135 0.95821 1.00000
  N2 N 0.06046 0.47865 0.04179 1.00000
  N3 N 0.43954 0.97865 0.04179 1.00000
  N4 N 0.93954 0.52135 0.95821 1.00000
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