Navigation

HEAS Data Platform · Materials Science Database

CSNO3

Alexandria ALEX

Alex-ID: agm005285866 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CSNO3
Alex-ID
agm005285866
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
372.94
ų
Cell a
5.5091
Å
Cell b
5.5091
Å
Cell c
12.5371
Å
α angle
85.12
°
β angle
85.12
°
γ angle
98.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSNO3
C
4.00 · 16.7%
S
4.00 · 16.7%
N
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
-1.1162
eV/atom
Corrected total energy
-171.5028
eV
Raw total energy
-160.4215
eV

Electronic Structure

Indirect band gap
3.7570
eV
Direct band gap
3.7630
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_280_spg15

Decomposition

SN SO2 CO2 N2

Computed at

2023-05-09 12:06:09.332950

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: agm005285866).

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 agm005285866
data_agm005285866
_cell_length_a     5.50908
_cell_length_b     5.50908
_cell_length_c     12.53713
_cell_angle_alpha  85.12318
_cell_angle_beta   85.12318
_cell_angle_gamma  98.66551
_cell_volume       372.94301
_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
  C1 C 0.87811 0.98743 0.47690 1.00000
  C2 C 0.01257 0.12189 0.02310 1.00000
  C3 C 0.98743 0.87811 0.97690 1.00000
  C4 C 0.12189 0.01257 0.52310 1.00000
  S1 S 0.19248 0.31598 0.37050 1.00000
  S2 S 0.80752 0.68402 0.62950 1.00000
  S3 S 0.68402 0.80752 0.12950 1.00000
  S4 S 0.31598 0.19248 0.87050 1.00000
  N1 N 0.70186 0.82278 0.52503 1.00000
  N2 N 0.17722 0.29814 0.97497 1.00000
  N3 N 0.82278 0.70186 0.02503 1.00000
  N4 N 0.29814 0.17722 0.47497 1.00000
  O1 O 0.12153 0.85899 0.60848 1.00000
  O2 O 0.16576 0.56412 0.38630 1.00000
  O3 O 0.70502 0.75045 0.72896 1.00000
  O4 O 0.24955 0.29498 0.77104 1.00000
  O5 O 0.43588 0.83424 0.11370 1.00000
  O6 O 0.75045 0.70502 0.22896 1.00000
  O7 O 0.83424 0.43588 0.61370 1.00000
  O8 O 0.85899 0.12153 0.10848 1.00000
  O9 O 0.56412 0.16576 0.88630 1.00000
  O10 O 0.87847 0.14101 0.39152 1.00000
  O11 O 0.29498 0.24955 0.27104 1.00000
  O12 O 0.14101 0.87847 0.89152 1.00000
Get direct link