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C2SNOF

Alexandria ALEX

Alex-ID: agm005289568 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
C2SNOF
Alex-ID
agm005289568
Elements
5
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
448.61
ų
Cell a
6.2464
Å
Cell b
6.0882
Å
Cell c
11.7964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C2SNOF
C
8.00 · 33.3%
S
4.00 · 16.7%
N
4.00 · 16.7%
O
4.00 · 16.7%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.2995
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-165.0534
eV
Raw total energy
-159.5904
eV

Electronic Structure

Indirect band gap
4.3351
eV
Direct band gap
4.3702
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_344_spg62

Decomposition

SN CF4 CO2 C

Computed at

2023-05-09 13:01:31.702932

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: agm005289568).

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 agm005289568
data_agm005289568
_cell_length_a     6.24644
_cell_length_b     6.08817
_cell_length_c     11.79636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.60855
_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 0.25000 0.55871 0.57673 1.00000
  C2 C 0.25000 0.94129 0.07673 1.00000
  C3 C 0.75000 0.44129 0.42327 1.00000
  C4 C 0.75000 0.05871 0.92327 1.00000
  C5 C 0.25000 0.83896 0.74147 1.00000
  C6 C 0.25000 0.66104 0.24147 1.00000
  C7 C 0.75000 0.16104 0.25853 1.00000
  C8 C 0.75000 0.33896 0.75853 1.00000
  S1 S 0.25000 0.83421 0.59027 1.00000
  S2 S 0.25000 0.66579 0.09027 1.00000
  S3 S 0.75000 0.16579 0.40973 1.00000
  S4 S 0.75000 0.33421 0.90973 1.00000
  N1 N 0.25000 0.36878 0.56147 1.00000
  N2 N 0.25000 0.13122 0.06147 1.00000
  N3 N 0.75000 0.63122 0.43853 1.00000
  N4 N 0.75000 0.86878 0.93853 1.00000
  O1 O 0.25000 0.69200 0.80853 1.00000
  O2 O 0.25000 0.80800 0.30853 1.00000
  O3 O 0.75000 0.30800 0.19147 1.00000
  O4 O 0.75000 0.19200 0.69147 1.00000
  F1 F 0.25000 0.05500 0.77231 1.00000
  F2 F 0.25000 0.44500 0.27231 1.00000
  F3 F 0.75000 0.94500 0.22769 1.00000
  F4 F 0.75000 0.55500 0.72769 1.00000
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