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Cs(Se3N)2

Alexandria ALEX

Alex-ID: agm005773356 · Space group: C2/m (#12)

Basic Information

Formula
Cs(Se3N)2
Alex-ID
agm005773356
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.34
ų
Cell a
7.4118
Å
Cell b
7.5044
Å
Cell c
7.5044
Å
α angle
68.52
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Se3N)2
Cs
1.00 · 11.1%
Se
6.00 · 66.7%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
1.2797
eV/atom
Formation energy
0.9741
eV/atom
Corrected total energy
-28.9384
eV
Raw total energy
-28.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.6253
Total magnetisation
5.8850
μB

Additional Information

Prototype ID

AB2C6_2892_spg12

Decomposition

Se2N CsSe2

Computed at

2023-07-08 23:14:52.938773

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: agm005773356).

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 agm005773356
data_agm005773356
_cell_length_a     7.41179
_cell_length_b     7.50439
_cell_length_c     7.50439
_cell_angle_alpha  68.52358
_cell_angle_beta   60.01129
_cell_angle_gamma  60.01118
_cell_volume       309.33715
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.15971 0.51911 0.79625 1.00000
  Se2 Se 0.84029 0.20375 0.48089 1.00000
  Se3 Se 0.84029 0.48089 0.20375 1.00000
  Se4 Se 0.50000 0.13926 0.86074 1.00000
  Se5 Se 0.15971 0.79625 0.51911 1.00000
  Se6 Se 0.50000 0.86074 0.13926 1.00000
  N1 N 0.67120 0.66844 0.66844 1.00000
  N2 N 0.32880 0.33156 0.33156 1.00000
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