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CsLiN2

Alexandria ALEX

Alex-ID: agm005498673 · Space group: C2/c (#15)

Basic Information

Formula
CsLiN2
Alex-ID
agm005498673
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
181.86
ų
Cell a
6.3528
Å
Cell b
6.3528
Å
Cell c
5.2093
Å
α angle
79.52
°
β angle
79.52
°
γ angle
113.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiN2
Cs
2.00 · 25.0%
Li
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4482
eV/atom
Formation energy
1.0320
eV/atom
Corrected total energy
-29.0942
eV
Raw total energy
-29.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
2.4541
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_7820_spg15

Decomposition

LiN Cs CsN2

Computed at

2023-03-19 01:02:37.233873

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: agm005498673).

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 agm005498673
data_agm005498673
_cell_length_a     6.35277
_cell_length_b     6.35277
_cell_length_c     5.20928
_cell_angle_alpha  79.51593
_cell_angle_beta   79.51593
_cell_angle_gamma  113.50854
_cell_volume       181.85643
_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
  Cs1 Cs 0.15524 0.84476 0.25000 1.00000
  Cs2 Cs 0.84476 0.15524 0.75000 1.00000
  Li1 Li 0.52102 0.47898 0.25000 1.00000
  Li2 Li 0.47898 0.52102 0.75000 1.00000
  N1 N 0.22746 0.39012 0.11371 1.00000
  N2 N 0.77254 0.60988 0.88629 1.00000
  N3 N 0.60988 0.77254 0.38629 1.00000
  N4 N 0.39012 0.22746 0.61371 1.00000
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