Navigation

HEAS Data Platform · Materials Science Database

Cs(SeN)2

Alexandria ALEX

Alex-ID: agm005819783 · Space group: P2/m (#10)

Basic Information

Formula
Cs(SeN)2
Alex-ID
agm005819783
Elements
3
Sites
5
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
145.58
ų
Cell a
7.1779
Å
Cell b
13.2301
Å
Cell c
11.4146
Å
α angle
156.94
°
β angle
133.59
°
γ angle
27.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SeN)2
Cs
1.00 · 20.0%
Se
2.00 · 40.0%
N
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7406
eV/atom
Formation energy
0.2339
eV/atom
Corrected total energy
-22.5731
eV
Raw total energy
-22.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2090_spg12

Decomposition

Se2N CsSe2 CsSeN2

Computed at

2023-08-04 03:54:40.021957

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: agm005819783).

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 agm005819783
data_agm005819783
_cell_length_a     7.17790
_cell_length_b     13.23008
_cell_length_c     11.41461
_cell_angle_alpha  156.93981
_cell_angle_beta   133.58787
_cell_angle_gamma  27.83629
_cell_volume       145.58299
_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 0.25039 0.43783 0.81328 1.00000
  Se2 Se 0.74961 0.56217 0.18672 1.00000
  N1 N 0.12591 0.17945 0.49346 1.00000
  N2 N 0.87409 0.82055 0.50654 1.00000
Get direct link