CsS2N3

Alexandria ALEX

Alex-ID: agm005270441 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CsS2N3

Alex-ID

agm005270441

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

682.23

Å³

Cell a

8.0912

Cell b

8.0912

Cell c

11.2227

α angle

80.40

β angle

80.40

γ angle

105.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsS2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.5091

eV/atom

Formation energy

-0.1737

eV/atom

Corrected total energy

-136.0437

Raw total energy

-130.7360

Electronic Structure

Indirect band gap

1.4386

Direct band gap

1.4442

DOS at Fermi level

-0.0013

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_615_spg15

Decomposition

Cs2S3 Cs(SN2)2 Cs2S5

Computed at

2023-05-09 22:19:51.702876

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: agm005270441).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005270441
data_agm005270441
_cell_length_a     8.09118
_cell_length_b     8.09118
_cell_length_c     11.22270
_cell_angle_alpha  80.39785
_cell_angle_beta   80.39785
_cell_angle_gamma  105.07565
_cell_volume       682.23294
_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 0.09365 0.90635 0.25000 1.00000
  Cs2 Cs 0.90635 0.09365 0.75000 1.00000
  Cs3 Cs 0.43000 0.57000 0.25000 1.00000
  Cs4 Cs 0.57000 0.43000 0.75000 1.00000
  S1 S 0.25065 0.58798 0.55252 1.00000
  S2 S 0.41202 0.74935 0.94748 1.00000
  S3 S 0.74935 0.41202 0.44748 1.00000
  S4 S 0.58798 0.25065 0.05252 1.00000
  S5 S 0.07044 0.57068 0.80271 1.00000
  S6 S 0.42932 0.92956 0.69729 1.00000
  S7 S 0.92956 0.42932 0.19729 1.00000
  S8 S 0.57068 0.07044 0.30271 1.00000
  N1 N 0.83698 0.29439 0.51138 1.00000
  N2 N 0.70561 0.16302 0.98862 1.00000
  N3 N 0.16302 0.70561 0.48862 1.00000
  N4 N 0.29439 0.83698 0.01138 1.00000
  N5 N 0.92149 0.21151 0.22741 1.00000
  N6 N 0.78849 0.07851 0.27259 1.00000
  N7 N 0.07851 0.78849 0.77259 1.00000
  N8 N 0.21151 0.92149 0.72741 1.00000
  N9 N 0.52256 0.21953 0.20315 1.00000
  N10 N 0.78047 0.47744 0.29685 1.00000
  N11 N 0.47744 0.78047 0.79685 1.00000
  N12 N 0.21953 0.52256 0.70315 1.00000

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