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Li8Se4N

Alexandria ALEX

Alex-ID: agm098050573 · Space group: P1 (#1)

Basic Information

Formula
Li8Se4N
Alex-ID
agm098050573
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.79
ų
Cell a
4.0211
Å
Cell b
7.7820
Å
Cell c
7.9996
Å
α angle
120.20
°
β angle
94.14
°
γ angle
83.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Se4N
Li
8.00 · 61.5%
Se
4.00 · 30.8%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-0.9240
eV/atom
Corrected total energy
-49.2379
eV
Raw total energy
-49.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Li2SeN2 Li2Se

Computed at

2025-06-16 13:12:56

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: agm098050573).

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 agm098050573
data_agm098050573
_cell_length_a     4.02109
_cell_length_b     7.78196
_cell_length_c     7.99963
_cell_angle_alpha  120.20140
_cell_angle_beta   94.13667
_cell_angle_gamma  83.17255
_cell_volume       214.78927
_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 0.68762 0.78694 0.10269 1.00000
  Li2 Li 0.76255 0.43616 0.19644 1.00000
  Li3 Li 0.68514 0.38103 0.73216 1.00000
  Li4 Li 0.71301 0.73495 0.61788 1.00000
  Li5 Li 0.14346 0.14562 0.39671 1.00000
  Li6 Li 0.20744 0.75477 0.36695 1.00000
  Li7 Li 0.23589 0.71944 0.83872 1.00000
  Li8 Li 0.37178 0.10040 0.83046 1.00000
  Se1 Se 0.93051 0.05682 0.04646 1.00000
  Se2 Se 0.22373 0.50669 0.99557 1.00000
  Se3 Se 0.25503 0.49693 0.47791 1.00000
  Se4 Se 0.67722 0.99199 0.49295 1.00000
  N1 N 0.60662 0.88827 0.90511 1.00000
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