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CsC3(SeN)3

Alexandria ALEX

Alex-ID: agm005290309 · Space group: C2/c (#15)

Basic Information

Formula
CsC3(SeN)3
Alex-ID
agm005290309
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
535.08
ų
Cell a
11.6875
Å
Cell b
11.6875
Å
Cell c
5.7711
Å
α angle
86.41
°
β angle
86.41
°
γ angle
136.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsC3(SeN)3
Cs
2.00 · 10.0%
C
6.00 · 30.0%
Se
6.00 · 30.0%
N
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-124.9065
eV
Raw total energy
-124.9065
eV

Electronic Structure

Indirect band gap
1.8053
eV
Direct band gap
1.8820
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D3_8_spg15

Decomposition

CsSeN2 Se2N C

Computed at

2023-05-08 01:03:01.070237

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: agm005290309).

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 agm005290309
data_agm005290309
_cell_length_a     11.68753
_cell_length_b     11.68753
_cell_length_c     5.77112
_cell_angle_alpha  86.40528
_cell_angle_beta   86.40528
_cell_angle_gamma  136.47442
_cell_volume       535.08389
_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 0.22608 0.77392 0.75000 1.00000
  Cs2 Cs 0.77392 0.22608 0.25000 1.00000
  C1 C 0.64359 0.35641 0.75000 1.00000
  C2 C 0.34155 0.10090 0.18445 1.00000
  C3 C 0.35641 0.64359 0.25000 1.00000
  C4 C 0.65845 0.89910 0.81555 1.00000
  C5 C 0.89910 0.65845 0.31555 1.00000
  C6 C 0.10090 0.34155 0.68445 1.00000
  Se1 Se 0.55899 0.44101 0.75000 1.00000
  Se2 Se 0.25929 0.13735 0.96856 1.00000
  Se3 Se 0.74071 0.86265 0.03144 1.00000
  Se4 Se 0.86265 0.74071 0.53144 1.00000
  Se5 Se 0.44101 0.55899 0.25000 1.00000
  Se6 Se 0.13735 0.25929 0.46856 1.00000
  N1 N 0.07352 0.39421 0.81785 1.00000
  N2 N 0.92648 0.60579 0.18215 1.00000
  N3 N 0.69769 0.30231 0.75000 1.00000
  N4 N 0.39421 0.07352 0.31785 1.00000
  N5 N 0.30231 0.69769 0.25000 1.00000
  N6 N 0.60579 0.92648 0.68215 1.00000
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